 Entering Gaussian System, Link 0=g09
 Input=val_RS_Cis_Neu_CuCl_3.com
 Output=val_RS_Cis_Neu_CuCl_3.log
 Initial command:
 /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe "/gpfs/scratch/acf6/Gau-10922.inp" -scrdir="/gpfs/scratch/acf6/"
 Entering Link 1 = /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1.exe PID=     10924.
  
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 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
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 Carnegie Mellon University). Gaussian is a federally registered
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 Warning -- This program may not be used in any manner that
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 Cite this work as:
 Gaussian 09, Revision D.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, 
 G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, 
 A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, 
 M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, 
 Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., 
 J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, 
 K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, 
 M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, 
 V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, 
 O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, 
 R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, 
 P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, 
 O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, 
 and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
 
 ******************************************
 Gaussian 09:  ES64L-G09RevD.01 24-Apr-2013
                 2-Aug-2021 
 ******************************************
 %nproc=16
 Will use up to   16 processors via shared memory.
 %mem=32GB
 ----------------------------------------------------------------------
 #P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFine) CPHF=(Grid=Fine) SCRF=
 PCM Opt=(modredundant,CalcAll)
 ----------------------------------------------------------------------
 1/10=4,14=-1,18=120,19=15,26=4,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2201,71=2,72=1,74=-3,75=-5,140=1/1,2,3;
 4//1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 6/7=2,8=2,9=2,10=2,18=1,28=1/1;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(3);
 2/9=110/2;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 2/9=110/2;
 3/5=4,6=6,7=1111,11=2,16=1,25=1,30=1,70=2205,71=2,74=-3,75=-5,140=1/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,96=4/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1,60=4/2;
 7/10=1,25=1/1,2,3,16;
 1/10=4,14=-1,18=20,19=15,26=4/3(-8);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,18=1,19=2,28=1/1;
 7/8=1,9=1,25=1,44=-1/16;
 99//99;
 Leave Link    1 at Mon Aug  2 19:01:23 2021, MaxMem=  4294967296 cpu:         1.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l101.exe)
 ---------------------
 Val_RS_Cis_Neu_CuCl_3
 ---------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                    -2.97653   0.05262  -0.63569 
 C                    -3.45991   1.52259  -0.57503 
 C                    -4.87193   1.65609  -0.01355 
 H                    -5.56793   0.97008  -0.48901 
 H                    -5.23445   2.66102  -0.19837 
 H                    -4.9039    1.50818   1.06235 
 C                    -2.48955   2.44657   0.15339 
 H                    -1.49604   2.44147  -0.28332 
 H                    -2.39951   2.18598   1.20485 
 H                    -2.85702   3.4656    0.10077 
 C                    -2.75437  -0.55239   0.73504 
 O                    -1.64016  -0.78038   1.15901 
 N                    -1.70706  -0.06888  -1.37522 
 H                    -1.75037  -0.85751  -2.00392 
 H                    -1.56459   0.74321  -1.95565 
 Cu                   -0.11792  -0.53101  -0.13992 
 H                     3.69423   1.4193   -1.6861 
 H                     5.42361  -0.1762   -0.93689 
 H                     5.37184   0.51549   0.68003 
 C                     5.19576   0.72095  -0.36892 
 C                     3.76741   1.18847  -0.62562 
 H                     3.54983   2.29707   1.2284 
 C                     3.4383    2.45461   0.15948 
 H                     2.42901   2.81256  -0.02498 
 O                     3.38779  -0.35676   1.82395 
 C                     2.72523   0.07048  -0.42014 
 H                     5.888     1.49667  -0.67993 
 N                     1.45274   0.33672  -1.11872 
 C                     2.38047  -0.25765   1.01379 
 O                     1.23607  -0.457     1.37335 
 H                     3.09184  -0.61218   2.7023 
 H                     4.11687   3.25022  -0.12838 
 Cl                    0.23194  -2.8301   -0.86057 
 H                    -3.50409   1.82184  -1.61979 
 H                    -3.74362  -0.53193  -1.13371 
 O                    -3.77558  -0.83158   1.49042 
 H                    -4.6182   -0.65736   1.07091 
 H                     3.12568  -0.85588  -0.8236 
 H                     1.29857   1.33267  -1.1851 
 H                     1.51288  -0.00245  -2.06624 
 
 The following ModRedundant input section has been read:
 
 NAtoms=     40 NQM=       40 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12           1           1           1          12           1           1           1
 AtmWgt=  12.0000000  12.0000000  12.0000000   1.0078250   1.0078250   1.0078250  12.0000000   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           1           1           1           0           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000   6.0000000   6.0000000   1.0000000   1.0000000   1.0000000   6.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14          15          16          17          18          19          20
 IAtWgt=          12          16          14           1           1          63           1           1           1          12
 AtmWgt=  12.0000000  15.9949146  14.0030740   1.0078250   1.0078250  62.9295992   1.0078250   1.0078250   1.0078250  12.0000000
 NucSpn=           0           0           2           1           1           3           1           1           1           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   2.0440000   0.0000000   0.0000000 -22.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.4037610   2.7928460   2.7928460   2.2233000   2.7928460   2.7928460   2.7928460   0.0000000
 AtZNuc=   6.0000000   8.0000000   7.0000000   1.0000000   1.0000000  29.0000000   1.0000000   1.0000000   1.0000000   6.0000000

  Atom        21          22          23          24          25          26          27          28          29          30
 IAtWgt=          12           1          12           1          16          12           1          14          12          16
 AtmWgt=  12.0000000   1.0078250  12.0000000   1.0078250  15.9949146  12.0000000   1.0078250  14.0030740  12.0000000  15.9949146
 NucSpn=           0           1           0           1           0           0           1           2           0           0
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000
 NMagM=    0.0000000   2.7928460   0.0000000   2.7928460   0.0000000   0.0000000   2.7928460   0.4037610   0.0000000   0.0000000
 AtZNuc=   6.0000000   1.0000000   6.0000000   1.0000000   8.0000000   6.0000000   1.0000000   7.0000000   6.0000000   8.0000000

  Atom        31          32          33          34          35          36          37          38          39          40
 IAtWgt=           1           1          35           1           1          16           1           1           1           1
 AtmWgt=   1.0078250   1.0078250  34.9688527   1.0078250   1.0078250  15.9949146   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           3           1           1           0           1           1           1           1
 AtZEff=   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NQMom=    0.0000000   0.0000000  -8.1650000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   0.8218740   2.7928460   2.7928460   0.0000000   2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000  17.0000000   1.0000000   1.0000000   8.0000000   1.0000000   1.0000000   1.0000000   1.0000000
 Leave Link  101 at Mon Aug  2 19:01:23 2021, MaxMem=  4294967296 cpu:         4.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5486         calculate D2E/DX2 analytically  !
 ! R2    R(1,11)                 1.5147         calculate D2E/DX2 analytically  !
 ! R3    R(1,13)                 1.4742         calculate D2E/DX2 analytically  !
 ! R4    R(1,35)                 1.0854         calculate D2E/DX2 analytically  !
 ! R5    R(2,3)                  1.5254         calculate D2E/DX2 analytically  !
 ! R6    R(2,7)                  1.5251         calculate D2E/DX2 analytically  !
 ! R7    R(2,34)                 1.0877         calculate D2E/DX2 analytically  !
 ! R8    R(3,4)                  1.0868         calculate D2E/DX2 analytically  !
 ! R9    R(3,5)                  1.0842         calculate D2E/DX2 analytically  !
 ! R10   R(3,6)                  1.0865         calculate D2E/DX2 analytically  !
 ! R11   R(7,8)                  1.0853         calculate D2E/DX2 analytically  !
 ! R12   R(7,9)                  1.087          calculate D2E/DX2 analytically  !
 ! R13   R(7,10)                 1.0845         calculate D2E/DX2 analytically  !
 ! R14   R(11,12)                1.2138         calculate D2E/DX2 analytically  !
 ! R15   R(11,36)                1.3005         calculate D2E/DX2 analytically  !
 ! R16   R(12,16)                2.0166         calculate D2E/DX2 analytically  !
 ! R17   R(13,14)                1.0095         calculate D2E/DX2 analytically  !
 ! R18   R(13,15)                1.0083         calculate D2E/DX2 analytically  !
 ! R19   R(13,16)                2.0652         calculate D2E/DX2 analytically  !
 ! R20   R(16,28)                2.044          calculate D2E/DX2 analytically  !
 ! R21   R(16,30)                2.0319         calculate D2E/DX2 analytically  !
 ! R22   R(16,33)                2.4347         calculate D2E/DX2 analytically  !
 ! R23   R(17,21)                1.0878         calculate D2E/DX2 analytically  !
 ! R24   R(18,20)                1.086          calculate D2E/DX2 analytically  !
 ! R25   R(19,20)                1.0833         calculate D2E/DX2 analytically  !
 ! R26   R(20,21)                1.5247         calculate D2E/DX2 analytically  !
 ! R27   R(20,27)                1.0852         calculate D2E/DX2 analytically  !
 ! R28   R(21,23)                1.5257         calculate D2E/DX2 analytically  !
 ! R29   R(21,26)                1.5422         calculate D2E/DX2 analytically  !
 ! R30   R(22,23)                1.0862         calculate D2E/DX2 analytically  !
 ! R31   R(23,24)                1.0867         calculate D2E/DX2 analytically  !
 ! R32   R(23,32)                1.0846         calculate D2E/DX2 analytically  !
 ! R33   R(25,29)                1.2965         calculate D2E/DX2 analytically  !
 ! R34   R(25,31)                0.9614         calculate D2E/DX2 analytically  !
 ! R35   R(26,28)                1.4758         calculate D2E/DX2 analytically  !
 ! R36   R(26,29)                1.5108         calculate D2E/DX2 analytically  !
 ! R37   R(26,38)                1.0869         calculate D2E/DX2 analytically  !
 ! R38   R(28,39)                1.01           calculate D2E/DX2 analytically  !
 ! R39   R(28,40)                1.0082         calculate D2E/DX2 analytically  !
 ! R40   R(29,30)                1.216          calculate D2E/DX2 analytically  !
 ! R41   R(36,37)                0.9573         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,11)             112.9223         calculate D2E/DX2 analytically  !
 ! A2    A(2,1,13)             111.5111         calculate D2E/DX2 analytically  !
 ! A3    A(2,1,35)             107.9733         calculate D2E/DX2 analytically  !
 ! A4    A(11,1,13)            107.143          calculate D2E/DX2 analytically  !
 ! A5    A(11,1,35)            107.6834         calculate D2E/DX2 analytically  !
 ! A6    A(13,1,35)            109.5128         calculate D2E/DX2 analytically  !
 ! A7    A(1,2,3)              112.7332         calculate D2E/DX2 analytically  !
 ! A8    A(1,2,7)              113.278          calculate D2E/DX2 analytically  !
 ! A9    A(1,2,34)             103.6631         calculate D2E/DX2 analytically  !
 ! A10   A(3,2,7)              111.1085         calculate D2E/DX2 analytically  !
 ! A11   A(3,2,34)             106.9709         calculate D2E/DX2 analytically  !
 ! A12   A(7,2,34)             108.5377         calculate D2E/DX2 analytically  !
 ! A13   A(2,3,4)              112.1193         calculate D2E/DX2 analytically  !
 ! A14   A(2,3,5)              109.1414         calculate D2E/DX2 analytically  !
 ! A15   A(2,3,6)              112.3223         calculate D2E/DX2 analytically  !
 ! A16   A(4,3,5)              107.2398         calculate D2E/DX2 analytically  !
 ! A17   A(4,3,6)              109.1745         calculate D2E/DX2 analytically  !
 ! A18   A(5,3,6)              106.5676         calculate D2E/DX2 analytically  !
 ! A19   A(2,7,8)              112.7947         calculate D2E/DX2 analytically  !
 ! A20   A(2,7,9)              111.6823         calculate D2E/DX2 analytically  !
 ! A21   A(2,7,10)             109.2993         calculate D2E/DX2 analytically  !
 ! A22   A(8,7,9)              108.1966         calculate D2E/DX2 analytically  !
 ! A23   A(8,7,10)             107.1617         calculate D2E/DX2 analytically  !
 ! A24   A(9,7,10)             107.4725         calculate D2E/DX2 analytically  !
 ! A25   A(1,11,12)            121.7204         calculate D2E/DX2 analytically  !
 ! A26   A(1,11,36)            119.7488         calculate D2E/DX2 analytically  !
 ! A27   A(12,11,36)           118.5294         calculate D2E/DX2 analytically  !
 ! A28   A(11,12,16)           116.4058         calculate D2E/DX2 analytically  !
 ! A29   A(1,13,14)            109.8687         calculate D2E/DX2 analytically  !
 ! A30   A(1,13,15)            110.1254         calculate D2E/DX2 analytically  !
 ! A31   A(1,13,16)            112.3964         calculate D2E/DX2 analytically  !
 ! A32   A(14,13,15)           106.0659         calculate D2E/DX2 analytically  !
 ! A33   A(14,13,16)           103.3396         calculate D2E/DX2 analytically  !
 ! A34   A(15,13,16)           114.5716         calculate D2E/DX2 analytically  !
 ! A35   A(12,16,13)            80.334          calculate D2E/DX2 analytically  !
 ! A36   A(12,16,28)           160.219          calculate D2E/DX2 analytically  !
 ! A37   A(12,16,30)            91.5929         calculate D2E/DX2 analytically  !
 ! A38   A(12,16,33)           100.507          calculate D2E/DX2 analytically  !
 ! A39   A(13,16,28)           102.1144         calculate D2E/DX2 analytically  !
 ! A40   A(13,16,30)           161.8208         calculate D2E/DX2 analytically  !
 ! A41   A(13,16,33)            98.328          calculate D2E/DX2 analytically  !
 ! A42   A(28,16,30)            80.1617         calculate D2E/DX2 analytically  !
 ! A43   A(28,16,33)            98.5529         calculate D2E/DX2 analytically  !
 ! A44   A(30,16,33)            99.1534         calculate D2E/DX2 analytically  !
 ! A45   A(18,20,19)           108.399          calculate D2E/DX2 analytically  !
 ! A46   A(18,20,21)           111.2117         calculate D2E/DX2 analytically  !
 ! A47   A(18,20,27)           107.866          calculate D2E/DX2 analytically  !
 ! A48   A(19,20,21)           111.9292         calculate D2E/DX2 analytically  !
 ! A49   A(19,20,27)           108.0225         calculate D2E/DX2 analytically  !
 ! A50   A(21,20,27)           109.278          calculate D2E/DX2 analytically  !
 ! A51   A(17,21,20)           106.9921         calculate D2E/DX2 analytically  !
 ! A52   A(17,21,23)           108.1224         calculate D2E/DX2 analytically  !
 ! A53   A(17,21,26)           103.7846         calculate D2E/DX2 analytically  !
 ! A54   A(20,21,23)           111.7101         calculate D2E/DX2 analytically  !
 ! A55   A(20,21,26)           112.8531         calculate D2E/DX2 analytically  !
 ! A56   A(23,21,26)           112.7846         calculate D2E/DX2 analytically  !
 ! A57   A(21,23,22)           111.3384         calculate D2E/DX2 analytically  !
 ! A58   A(21,23,24)           112.7285         calculate D2E/DX2 analytically  !
 ! A59   A(21,23,32)           109.708          calculate D2E/DX2 analytically  !
 ! A60   A(22,23,24)           108.0709         calculate D2E/DX2 analytically  !
 ! A61   A(22,23,32)           107.6585         calculate D2E/DX2 analytically  !
 ! A62   A(24,23,32)           107.1224         calculate D2E/DX2 analytically  !
 ! A63   A(29,25,31)           110.6123         calculate D2E/DX2 analytically  !
 ! A64   A(21,26,28)           112.8816         calculate D2E/DX2 analytically  !
 ! A65   A(21,26,29)           115.9837         calculate D2E/DX2 analytically  !
 ! A66   A(21,26,38)           108.6282         calculate D2E/DX2 analytically  !
 ! A67   A(28,26,29)           106.9585         calculate D2E/DX2 analytically  !
 ! A68   A(28,26,38)           107.2009         calculate D2E/DX2 analytically  !
 ! A69   A(29,26,38)           104.5531         calculate D2E/DX2 analytically  !
 ! A70   A(16,28,26)           111.0564         calculate D2E/DX2 analytically  !
 ! A71   A(16,28,39)           109.4385         calculate D2E/DX2 analytically  !
 ! A72   A(16,28,40)           110.675          calculate D2E/DX2 analytically  !
 ! A73   A(26,28,39)           109.9138         calculate D2E/DX2 analytically  !
 ! A74   A(26,28,40)           109.4353         calculate D2E/DX2 analytically  !
 ! A75   A(39,28,40)           106.2053         calculate D2E/DX2 analytically  !
 ! A76   A(25,29,26)           115.6191         calculate D2E/DX2 analytically  !
 ! A77   A(25,29,30)           122.269          calculate D2E/DX2 analytically  !
 ! A78   A(26,29,30)           122.0726         calculate D2E/DX2 analytically  !
 ! A79   A(16,30,29)           114.385          calculate D2E/DX2 analytically  !
 ! A80   A(11,36,37)           113.4265         calculate D2E/DX2 analytically  !
 ! D1    D(11,1,2,3)           -68.3876         calculate D2E/DX2 analytically  !
 ! D2    D(11,1,2,7)            58.8647         calculate D2E/DX2 analytically  !
 ! D3    D(11,1,2,34)          176.3009         calculate D2E/DX2 analytically  !
 ! D4    D(13,1,2,3)           170.9047         calculate D2E/DX2 analytically  !
 ! D5    D(13,1,2,7)           -61.8431         calculate D2E/DX2 analytically  !
 ! D6    D(13,1,2,34)           55.5931         calculate D2E/DX2 analytically  !
 ! D7    D(35,1,2,3)            50.5531         calculate D2E/DX2 analytically  !
 ! D8    D(35,1,2,7)           177.8054         calculate D2E/DX2 analytically  !
 ! D9    D(35,1,2,34)          -64.7584         calculate D2E/DX2 analytically  !
 ! D10   D(2,1,11,12)         -108.3296         calculate D2E/DX2 analytically  !
 ! D11   D(2,1,11,36)           71.2272         calculate D2E/DX2 analytically  !
 ! D12   D(13,1,11,12)          14.8367         calculate D2E/DX2 analytically  !
 ! D13   D(13,1,11,36)        -165.6065         calculate D2E/DX2 analytically  !
 ! D14   D(35,1,11,12)         132.5617         calculate D2E/DX2 analytically  !
 ! D15   D(35,1,11,36)         -47.8815         calculate D2E/DX2 analytically  !
 ! D16   D(2,1,13,14)         -135.8619         calculate D2E/DX2 analytically  !
 ! D17   D(2,1,13,15)          -19.386          calculate D2E/DX2 analytically  !
 ! D18   D(2,1,13,16)          109.6653         calculate D2E/DX2 analytically  !
 ! D19   D(11,1,13,14)         100.1043         calculate D2E/DX2 analytically  !
 ! D20   D(11,1,13,15)        -143.4199         calculate D2E/DX2 analytically  !
 ! D21   D(11,1,13,16)         -14.3686         calculate D2E/DX2 analytically  !
 ! D22   D(35,1,13,14)         -16.4189         calculate D2E/DX2 analytically  !
 ! D23   D(35,1,13,15)         100.0569         calculate D2E/DX2 analytically  !
 ! D24   D(35,1,13,16)        -130.8918         calculate D2E/DX2 analytically  !
 ! D25   D(1,2,3,4)            -48.8783         calculate D2E/DX2 analytically  !
 ! D26   D(1,2,3,5)           -167.5451         calculate D2E/DX2 analytically  !
 ! D27   D(1,2,3,6)             74.4987         calculate D2E/DX2 analytically  !
 ! D28   D(7,2,3,4)           -177.2707         calculate D2E/DX2 analytically  !
 ! D29   D(7,2,3,5)             64.0625         calculate D2E/DX2 analytically  !
 ! D30   D(7,2,3,6)            -53.8937         calculate D2E/DX2 analytically  !
 ! D31   D(34,2,3,4)            64.4272         calculate D2E/DX2 analytically  !
 ! D32   D(34,2,3,5)           -54.2396         calculate D2E/DX2 analytically  !
 ! D33   D(34,2,3,6)          -172.1958         calculate D2E/DX2 analytically  !
 ! D34   D(1,2,7,8)             57.1726         calculate D2E/DX2 analytically  !
 ! D35   D(1,2,7,9)            -64.942          calculate D2E/DX2 analytically  !
 ! D36   D(1,2,7,10)           176.2696         calculate D2E/DX2 analytically  !
 ! D37   D(3,2,7,8)           -174.7285         calculate D2E/DX2 analytically  !
 ! D38   D(3,2,7,9)             63.1569         calculate D2E/DX2 analytically  !
 ! D39   D(3,2,7,10)           -55.6315         calculate D2E/DX2 analytically  !
 ! D40   D(34,2,7,8)           -57.3768         calculate D2E/DX2 analytically  !
 ! D41   D(34,2,7,9)          -179.4914         calculate D2E/DX2 analytically  !
 ! D42   D(34,2,7,10)           61.7202         calculate D2E/DX2 analytically  !
 ! D43   D(1,11,12,16)          -7.4701         calculate D2E/DX2 analytically  !
 ! D44   D(36,11,12,16)        172.9678         calculate D2E/DX2 analytically  !
 ! D45   D(1,11,36,37)           2.8505         calculate D2E/DX2 analytically  !
 ! D46   D(12,11,36,37)       -177.5786         calculate D2E/DX2 analytically  !
 ! D47   D(11,12,16,13)         -1.3795         calculate D2E/DX2 analytically  !
 ! D48   D(11,12,16,28)         97.5645         calculate D2E/DX2 analytically  !
 ! D49   D(11,12,16,30)        162.2388         calculate D2E/DX2 analytically  !
 ! D50   D(11,12,16,33)        -98.1471         calculate D2E/DX2 analytically  !
 ! D51   D(1,13,16,12)           9.4796         calculate D2E/DX2 analytically  !
 ! D52   D(1,13,16,28)        -150.5261         calculate D2E/DX2 analytically  !
 ! D53   D(1,13,16,30)         -55.1611         calculate D2E/DX2 analytically  !
 ! D54   D(1,13,16,33)         108.8039         calculate D2E/DX2 analytically  !
 ! D55   D(14,13,16,12)       -108.9124         calculate D2E/DX2 analytically  !
 ! D56   D(14,13,16,28)         91.0818         calculate D2E/DX2 analytically  !
 ! D57   D(14,13,16,30)       -173.5532         calculate D2E/DX2 analytically  !
 ! D58   D(14,13,16,33)         -9.5882         calculate D2E/DX2 analytically  !
 ! D59   D(15,13,16,12)        136.1799         calculate D2E/DX2 analytically  !
 ! D60   D(15,13,16,28)        -23.8259         calculate D2E/DX2 analytically  !
 ! D61   D(15,13,16,30)         71.5391         calculate D2E/DX2 analytically  !
 ! D62   D(15,13,16,33)       -124.4958         calculate D2E/DX2 analytically  !
 ! D63   D(12,16,28,26)         87.3792         calculate D2E/DX2 analytically  !
 ! D64   D(12,16,28,39)        -34.1482         calculate D2E/DX2 analytically  !
 ! D65   D(12,16,28,40)       -150.8597         calculate D2E/DX2 analytically  !
 ! D66   D(13,16,28,26)       -177.4926         calculate D2E/DX2 analytically  !
 ! D67   D(13,16,28,39)         60.98           calculate D2E/DX2 analytically  !
 ! D68   D(13,16,28,40)        -55.7315         calculate D2E/DX2 analytically  !
 ! D69   D(30,16,28,26)         20.8839         calculate D2E/DX2 analytically  !
 ! D70   D(30,16,28,39)       -100.6435         calculate D2E/DX2 analytically  !
 ! D71   D(30,16,28,40)        142.6449         calculate D2E/DX2 analytically  !
 ! D72   D(33,16,28,26)        -77.0013         calculate D2E/DX2 analytically  !
 ! D73   D(33,16,28,39)        161.4713         calculate D2E/DX2 analytically  !
 ! D74   D(33,16,28,40)         44.7598         calculate D2E/DX2 analytically  !
 ! D75   D(12,16,30,29)       -177.6364         calculate D2E/DX2 analytically  !
 ! D76   D(13,16,30,29)       -114.6175         calculate D2E/DX2 analytically  !
 ! D77   D(28,16,30,29)        -15.7236         calculate D2E/DX2 analytically  !
 ! D78   D(33,16,30,29)         81.454          calculate D2E/DX2 analytically  !
 ! D79   D(18,20,21,17)        -61.4435         calculate D2E/DX2 analytically  !
 ! D80   D(18,20,21,23)       -179.5913         calculate D2E/DX2 analytically  !
 ! D81   D(18,20,21,26)         52.0821         calculate D2E/DX2 analytically  !
 ! D82   D(19,20,21,17)        177.1419         calculate D2E/DX2 analytically  !
 ! D83   D(19,20,21,23)         58.9941         calculate D2E/DX2 analytically  !
 ! D84   D(19,20,21,26)        -69.3325         calculate D2E/DX2 analytically  !
 ! D85   D(27,20,21,17)         57.5285         calculate D2E/DX2 analytically  !
 ! D86   D(27,20,21,23)        -60.6192         calculate D2E/DX2 analytically  !
 ! D87   D(27,20,21,26)        171.0541         calculate D2E/DX2 analytically  !
 ! D88   D(17,21,23,22)       -176.8358         calculate D2E/DX2 analytically  !
 ! D89   D(17,21,23,24)         61.5159         calculate D2E/DX2 analytically  !
 ! D90   D(17,21,23,32)        -57.7665         calculate D2E/DX2 analytically  !
 ! D91   D(20,21,23,22)        -59.3661         calculate D2E/DX2 analytically  !
 ! D92   D(20,21,23,24)        178.9856         calculate D2E/DX2 analytically  !
 ! D93   D(20,21,23,32)         59.7033         calculate D2E/DX2 analytically  !
 ! D94   D(26,21,23,22)         68.997          calculate D2E/DX2 analytically  !
 ! D95   D(26,21,23,24)        -52.6513         calculate D2E/DX2 analytically  !
 ! D96   D(26,21,23,32)       -171.9337         calculate D2E/DX2 analytically  !
 ! D97   D(17,21,26,28)        -43.3734         calculate D2E/DX2 analytically  !
 ! D98   D(17,21,26,29)       -167.283          calculate D2E/DX2 analytically  !
 ! D99   D(17,21,26,38)         75.3766         calculate D2E/DX2 analytically  !
 ! D100  D(20,21,26,28)       -158.837          calculate D2E/DX2 analytically  !
 ! D101  D(20,21,26,29)         77.2534         calculate D2E/DX2 analytically  !
 ! D102  D(20,21,26,38)        -40.087          calculate D2E/DX2 analytically  !
 ! D103  D(23,21,26,28)         73.398          calculate D2E/DX2 analytically  !
 ! D104  D(23,21,26,29)        -50.5116         calculate D2E/DX2 analytically  !
 ! D105  D(23,21,26,38)       -167.852          calculate D2E/DX2 analytically  !
 ! D106  D(31,25,29,26)       -176.9952         calculate D2E/DX2 analytically  !
 ! D107  D(31,25,29,30)          0.7664         calculate D2E/DX2 analytically  !
 ! D108  D(21,26,28,16)       -150.8856         calculate D2E/DX2 analytically  !
 ! D109  D(21,26,28,39)        -29.6367         calculate D2E/DX2 analytically  !
 ! D110  D(21,26,28,40)         86.6325         calculate D2E/DX2 analytically  !
 ! D111  D(29,26,28,16)        -22.1411         calculate D2E/DX2 analytically  !
 ! D112  D(29,26,28,39)         99.1078         calculate D2E/DX2 analytically  !
 ! D113  D(29,26,28,40)       -144.623          calculate D2E/DX2 analytically  !
 ! D114  D(38,26,28,16)         89.5375         calculate D2E/DX2 analytically  !
 ! D115  D(38,26,28,39)       -149.2136         calculate D2E/DX2 analytically  !
 ! D116  D(38,26,28,40)        -32.9444         calculate D2E/DX2 analytically  !
 ! D117  D(21,26,29,25)        -44.7322         calculate D2E/DX2 analytically  !
 ! D118  D(21,26,29,30)        137.5014         calculate D2E/DX2 analytically  !
 ! D119  D(28,26,29,25)       -171.662          calculate D2E/DX2 analytically  !
 ! D120  D(28,26,29,30)         10.5716         calculate D2E/DX2 analytically  !
 ! D121  D(38,26,29,25)         74.8486         calculate D2E/DX2 analytically  !
 ! D122  D(38,26,29,30)       -102.9178         calculate D2E/DX2 analytically  !
 ! D123  D(25,29,30,16)       -170.6565         calculate D2E/DX2 analytically  !
 ! D124  D(26,29,30,16)          6.9616         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06
 Number of steps in this run=    240 maximum allowed number of steps=    240.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Leave Link  103 at Mon Aug  2 19:01:23 2021, MaxMem=  4294967296 cpu:         0.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.976527    0.052620   -0.635687
      2          6           0       -3.459914    1.522585   -0.575027
      3          6           0       -4.871926    1.656094   -0.013552
      4          1           0       -5.567928    0.970075   -0.489008
      5          1           0       -5.234452    2.661018   -0.198366
      6          1           0       -4.903895    1.508183    1.062355
      7          6           0       -2.489550    2.446571    0.153387
      8          1           0       -1.496035    2.441470   -0.283318
      9          1           0       -2.399510    2.185982    1.204852
     10          1           0       -2.857016    3.465598    0.100766
     11          6           0       -2.754373   -0.552392    0.735037
     12          8           0       -1.640163   -0.780380    1.159012
     13          7           0       -1.707062   -0.068877   -1.375221
     14          1           0       -1.750371   -0.857512   -2.003922
     15          1           0       -1.564593    0.743205   -1.955650
     16         29           0       -0.117916   -0.531009   -0.139922
     17          1           0        3.694226    1.419301   -1.686103
     18          1           0        5.423607   -0.176204   -0.936887
     19          1           0        5.371839    0.515490    0.680032
     20          6           0        5.195755    0.720946   -0.368919
     21          6           0        3.767413    1.188467   -0.625621
     22          1           0        3.549833    2.297068    1.228399
     23          6           0        3.438301    2.454611    0.159480
     24          1           0        2.429006    2.812562   -0.024979
     25          8           0        3.387785   -0.356762    1.823948
     26          6           0        2.725226    0.070484   -0.420135
     27          1           0        5.888004    1.496667   -0.679930
     28          7           0        1.452740    0.336720   -1.118722
     29          6           0        2.380469   -0.257645    1.013786
     30          8           0        1.236067   -0.457004    1.373353
     31          1           0        3.091835   -0.612176    2.702301
     32          1           0        4.116866    3.250218   -0.128381
     33         17           0        0.231944   -2.830099   -0.860566
     34          1           0       -3.504090    1.821836   -1.619791
     35          1           0       -3.743620   -0.531933   -1.133711
     36          8           0       -3.775579   -0.831584    1.490417
     37          1           0       -4.618199   -0.657355    1.070913
     38          1           0        3.125684   -0.855880   -0.823595
     39          1           0        1.298569    1.332672   -1.185098
     40          1           0        1.512879   -0.002453   -2.066243
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548593   0.000000
     3  C    2.559437   1.525404   0.000000
     4  H    2.752925   2.180915   1.086784   0.000000
     5  H    3.477530   2.141702   1.084183   1.747846   0.000000
     6  H    2.952416   2.183188   1.086497   1.771222   1.740033
     7  C    2.567253   1.525104   2.515639   3.474064   2.775645
     8  H    2.832424   2.187753   3.476525   4.334469   3.745822
     9  H    2.876068   2.175436   2.806801   3.792949   3.198683
    10  H    3.493575   2.143707   2.710578   3.731556   2.527653
    11  C    1.514687   2.553348   3.149893   3.425242   4.165097
    12  O    2.387614   3.409110   4.213740   4.605149   5.157966
    13  N    1.474182   2.499110   3.853055   4.095251   4.613003
    14  H    2.050333   3.260236   4.474807   4.495418   5.270570
    15  H    2.052503   2.470991   3.942533   4.269567   4.498213
    16  Cu   2.959402   3.946583   5.234501   5.663722   6.030870
    17  H    6.889857   7.240641   8.731120   9.349991   9.136548
    18  H    8.408646   9.051728  10.497993  11.060217  11.053934
    19  H    8.464076   8.977153  10.330380  11.011440  10.856716
    20  C    8.203903   8.695154  10.117262  10.767235  10.610475
    21  C    6.838931   7.235223   8.673608   9.338894   9.131513
    22  H    7.148828   7.279335   8.536938   9.372511   8.906839
    23  C    6.895786   6.999539   8.350296   9.150767   8.682586
    24  H    6.100003   6.053592   7.391966   8.219552   7.666917
    25  O    6.835339   7.495199   8.697748   9.344253   9.356266
    26  C    5.705854   6.355198   7.771498   8.342087   8.373561
    27  H    8.981489   9.348543  10.781724  11.469618  11.193598
    28  N    4.464576   5.082917   6.554659   7.077249   7.139184
    29  C    5.613772   6.309011   7.570671   8.181852   8.244691
    30  O    4.694881   5.455932   6.610315   7.197172   7.352549
    31  H    6.957667   7.630432   8.714493   9.363731   9.405037
    32  H    7.797321   7.784074   9.129775   9.956121   9.370123
    33  Cl   4.319135   5.714648   6.847835   6.943910   7.776398
    34  H    2.092106   1.087674   2.116235   2.502717   2.391407
    35  H    1.085432   2.147943   2.704680   2.449443   3.645873
    36  O    2.437339   3.147668   3.106838   3.221275   4.144704
    37  H    2.472172   2.966965   2.567584   2.446194   3.605889
    38  H    6.172330   7.006353   8.421873   8.889598   9.091279
    39  H    4.496313   4.801189   6.289048   6.911208   6.739325
    40  H    4.712143   5.410927   6.908694   7.319242   7.490629
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.745151   0.000000
     8  H    3.780922   1.085269   0.000000
     9  H    2.598396   1.087011   1.759600   0.000000
    10  H    2.990960   1.084535   1.746032   1.750924   0.000000
    11  C    2.995589   3.066305   3.403479   2.800954   4.069039
    12  O    3.987331   3.485104   3.532903   3.062354   4.541910
    13  N    4.318407   3.045720   2.745656   3.495805   3.999181
    14  H    4.994325   4.014640   3.729403   4.469952   4.933929
    15  H    4.565576   2.864444   2.384428   3.573159   3.648373
    16  Cu   5.339417   3.817939   3.279544   3.794223   4.851130
    17  H    9.027159   6.532847   5.472791   6.788154   7.092179
    18  H   10.653235   8.407479   7.427033   8.447966   9.105392
    19  H   10.330650   8.112205   7.197578   7.966169   8.760864
    20  C   10.230895   7.893953   6.909963   7.893740   8.520613
    21  C    8.839857   6.429562   5.421353   6.509732   7.042444
    22  H    8.492080   6.136135   5.269433   5.950427   6.609443
    23  C    8.444119   5.927860   4.954182   5.936750   6.376250
    24  H    7.526961   4.935378   3.950999   5.021917   5.327691
    25  O    8.532878   6.722538   6.010189   6.351505   7.521790
    26  C    7.903685   5.759219   4.843484   5.777442   6.554354
    27  H   10.931641   8.472316   7.454796   8.527042   8.997864
    28  N    6.821747   4.648804   3.717949   4.864010   5.463609
    29  C    7.495496   5.636502   4.898467   5.371780   6.490562
    30  O    6.454286   4.878451   4.313942   4.497909   5.810302
    31  H    8.433092   6.856001   6.267952   6.342469   7.667141
    32  H    9.264268   6.661079   5.672983   6.735968   6.980969
    33  Cl   6.992507   6.023112   5.577505   6.029226   7.078251
    34  H    3.041667   2.136292   2.490460   3.054719   2.465963
    35  H    3.214190   3.478620   3.823079   3.829174   4.276711
    36  O    2.632650   3.766672   4.365242   3.328786   4.608759
    37  H    2.184319   3.873933   4.602669   3.609028   4.587122
    38  H    8.580195   6.587225   5.703043   6.625352   7.437897
    39  H    6.599425   4.169192   3.138862   4.485063   4.844761
    40  H    7.296926   5.190753   4.266749   5.549423   5.984922
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213753   0.000000
    13  N    2.404961   2.633068   0.000000
    14  H    2.933090   3.165793   1.009498   0.000000
    15  H    3.214645   3.468161   1.008302   1.612184   0.000000
    16  Cu   2.777934   2.016594   2.065167   2.499202   2.648276
    17  H    7.164769   6.433427   5.611170   5.910036   5.308949
    18  H    8.355609   7.392880   7.144935   7.284827   7.121666
    19  H    8.196263   7.146809   7.394348   7.733991   7.423797
    20  C    8.126786   7.163681   7.020352   7.308449   6.944099
    21  C    6.885904   6.025210   5.666806   6.044145   5.513395
    22  H    6.935837   6.034199   6.325463   6.963579   6.221737
    23  C    6.908151   6.103690   5.932795   6.524782   5.694878
    24  H    6.226392   5.556006   5.218515   5.903630   4.894748
    25  O    6.241002   5.089386   6.022875   6.426818   6.326242
    26  C    5.634572   4.719565   4.536164   4.837409   4.605747
    27  H    8.993968   8.077125   7.785845   8.101845   7.598445
    28  N    4.682600   4.000254   3.196037   3.531245   3.157527
    29  C    5.150843   4.057071   4.738238   5.150752   5.038131
    30  O    4.042296   2.902277   4.045653   4.526058   4.512921
    31  H    6.168618   4.980144   6.320662   6.756899   6.724276
    32  H    7.900586   7.144682   6.818294   7.403754   6.473253
    33  Cl   4.080685   3.432904   3.413057   3.021247   4.146716
    34  H    3.426988   4.238809   2.619908   3.225212   2.244525
    35  H    2.114532   3.121352   2.102455   2.199161   2.655131
    36  O    1.300542   2.161586   3.615573   4.038879   4.386775
    37  H    1.896754   2.981878   3.847674   4.209407   4.521743
    38  H    6.090690   5.162337   4.927383   5.016880   5.083042
    39  H    4.864846   4.312306   3.321792   3.842319   3.023064
    40  H    5.134106   4.577020   3.293925   3.373990   3.168449
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.552671   0.000000
    18  H    5.609770   2.469356   0.000000
    19  H    5.648442   3.038068   1.759417   0.000000
    20  C    5.463967   2.115954   1.085994   1.083289   0.000000
    21  C    4.276480   1.087779   2.168454   2.175273   1.524675
    22  H    4.829359   3.047236   3.783724   2.606613   2.782920
    23  C    4.652983   2.131558   3.473420   2.787424   2.524568
    24  H    4.204699   2.510237   4.328040   3.799190   3.485406
    25  O    4.022075   3.945727   3.435023   2.450681   3.039552
    26  C    2.919550   2.088287   2.758468   2.900510   2.555237
    27  H    6.361930   2.414753   1.755047   1.754603   1.085209
    28  N    2.044007   2.553069   4.007984   4.315879   3.836665
    29  C    2.765447   3.439114   3.615584   3.107640   3.285628
    30  O    2.031932   4.350096   4.790777   4.304770   4.483548
    31  H    4.288044   4.873178   4.344067   3.249557   3.954249
    32  H    5.677252   2.440774   3.755213   3.115642   2.760268
    33  Cl   2.434655   5.543132   5.831153   6.323364   6.122994
    34  H    4.380875   7.209867   9.174001   9.261633   8.857988
    35  H    3.759434   7.709345   9.176237   9.352986   9.059086
    36  O    4.015825   8.423464   9.536580   9.281519   9.292595
    37  H    4.662042   9.000558  10.251860  10.066241  10.014316
    38  H    3.330749   2.498721   2.399009   3.030967   2.641648
    39  H    2.563616   2.449017   4.399347   4.553902   4.028451
    40  H    2.578677   2.631381   4.074240   4.764647   4.119198
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171112   0.000000
    23  C    1.525719   1.086208   0.000000
    24  H    2.188559   1.758677   1.086660   0.000000
    25  O    2.921000   2.724656   3.267541   3.792414   0.000000
    26  C    1.542162   2.890557   2.555091   2.786196   2.378536
    27  H    2.143558   3.122404   2.761034   3.758352   3.994459
    28  N    2.515220   3.708064   3.172021   2.877353   3.589516
    29  C    2.588920   2.817806   3.034004   3.241537   1.296485
    30  O    3.620937   3.599922   3.847184   3.750800   2.200676
    31  H    3.843668   3.293304   3.998895   4.427892   0.961419
    32  H    2.149461   1.752391   1.084576   1.746742   4.165748
    33  Cl   5.357575   6.454456   6.264932   6.112684   4.825282
    34  H    7.366430   7.622064   7.194651   6.223069   8.006470
    35  H    7.722276   8.171736   7.884908   7.107478   7.722394
    36  O    8.090423   7.969867   8.038068   7.353441   7.186827
    37  H    8.752358   8.687357   8.684598   7.931230   8.046937
    38  H    2.151828   3.785718   3.467494   3.818457   2.706899
    39  H    2.535547   3.438491   2.764976   2.194046   4.034026
    40  H    2.928584   4.504625   3.833830   3.595881   4.332943
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479175   0.000000
    28  N    1.475848   4.605386   0.000000
    29  C    1.510846   4.271895   2.400321   0.000000
    30  O    2.390071   5.447322   2.624382   1.216013   0.000000
    31  H    3.217147   4.868805   4.264652   1.866231   2.287806
    32  H    3.483172   2.552661   4.070235   4.077343   4.929270
    33  Cl   3.850171   7.123521   3.403782   3.840166   3.410313
    34  H    6.581093   9.444602   5.198731   6.774068   6.051538
    35  H    6.535906   9.853391   5.268486   6.495494   5.575685
    36  O    6.835525  10.174281   5.958847   6.201089   5.026988
    37  H    7.528537  10.866718   6.529854   7.010306   5.865496
    38  H    1.086875   3.631188   2.075605   2.071038   2.925121
    39  H    2.052715   4.620065   1.009997   2.921422   3.122902
    40  H    2.045673   4.828141   1.008192   3.210049   3.480526
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.897095   0.000000
    33  Cl   5.078600   7.252515   0.000000
    34  H    8.252946   7.895793   6.014555   0.000000
    35  H    7.838678   8.780808   4.600140   2.415342   0.000000
    36  O    6.976975   9.031739   5.057808   4.097284   2.641375
    37  H    7.880869   9.644107   5.654672   3.824593   2.375076
    38  H    3.534470   4.280865   3.503233   7.194303   6.883927
    39  H    4.702139   3.568814   4.309486   4.847038   5.376157
    40  H    5.060027   4.595207   3.330170   5.356989   5.364769
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957261   0.000000
    38  H    7.278920   7.974729   0.000000
    39  H    6.131016   6.637615   2.873812   0.000000
    40  H    6.426903   6.918147   2.207635   1.613972   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.976527    0.052620   -0.635687
      2          6           0       -3.459914    1.522585   -0.575027
      3          6           0       -4.871926    1.656094   -0.013552
      4          1           0       -5.567928    0.970075   -0.489008
      5          1           0       -5.234452    2.661018   -0.198366
      6          1           0       -4.903895    1.508183    1.062355
      7          6           0       -2.489550    2.446571    0.153387
      8          1           0       -1.496035    2.441470   -0.283318
      9          1           0       -2.399510    2.185982    1.204852
     10          1           0       -2.857016    3.465598    0.100766
     11          6           0       -2.754373   -0.552392    0.735037
     12          8           0       -1.640163   -0.780380    1.159012
     13          7           0       -1.707062   -0.068877   -1.375221
     14          1           0       -1.750371   -0.857512   -2.003922
     15          1           0       -1.564593    0.743205   -1.955650
     16         29           0       -0.117916   -0.531009   -0.139922
     17          1           0        3.694226    1.419301   -1.686103
     18          1           0        5.423607   -0.176204   -0.936887
     19          1           0        5.371839    0.515490    0.680032
     20          6           0        5.195755    0.720946   -0.368919
     21          6           0        3.767413    1.188467   -0.625621
     22          1           0        3.549833    2.297068    1.228399
     23          6           0        3.438301    2.454611    0.159480
     24          1           0        2.429006    2.812562   -0.024979
     25          8           0        3.387785   -0.356762    1.823948
     26          6           0        2.725226    0.070484   -0.420135
     27          1           0        5.888004    1.496667   -0.679930
     28          7           0        1.452740    0.336720   -1.118722
     29          6           0        2.380469   -0.257645    1.013786
     30          8           0        1.236067   -0.457004    1.373353
     31          1           0        3.091835   -0.612176    2.702301
     32          1           0        4.116866    3.250218   -0.128381
     33         17           0        0.231944   -2.830099   -0.860566
     34          1           0       -3.504090    1.821836   -1.619791
     35          1           0       -3.743620   -0.531933   -1.133711
     36          8           0       -3.775579   -0.831584    1.490417
     37          1           0       -4.618199   -0.657355    1.070913
     38          1           0        3.125684   -0.855880   -0.823595
     39          1           0        1.298569    1.332672   -1.185098
     40          1           0        1.512879   -0.002453   -2.066243
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5555897      0.1907709      0.1689740
 Leave Link  202 at Mon Aug  2 19:01:24 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l301.exe)
 Standard basis: 6-311++G(d,p) (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   618 symmetry adapted cartesian basis functions of A   symmetry.
 There are   594 symmetry adapted basis functions of A   symmetry.
   594 basis functions,   921 primitive gaussians,   618 cartesian basis functions
    87 alpha electrons       86 beta electrons
       nuclear repulsion energy      2170.7432660521 Hartrees.
 IExCor=  402 DFT=T Ex+Corr=BHandHLYP ExCW=0 ScaHFX=  0.500000
 ScaDFX=  0.500000  0.500000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   40 NActive=   40 NUniq=   40 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM (using non-symmetric T matrix).
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   40.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: Karplus/York (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Water, Eps=  78.355300 Eps(inf)=   1.777849
 ------------------------------------------------------------------------------
 GePol: Number of generator spheres                  =      40
 GePol: Total number of spheres                      =      40
 GePol: Number of exposed spheres                    =      40 (100.00%)
 GePol: Number of points                             =    2764
 GePol: Average weight of points                     =       0.13
 GePol: Minimum weight of points                     =   0.34D-11
 GePol: Maximum weight of points                     =    0.21616
 GePol: Number of points with low weight             =     181
 GePol: Fraction of low-weight points (<1% of avg)   =       6.55%
 GePol: Cavity surface area                          =    370.146 Ang**2
 GePol: Cavity volume                                =    400.915 Ang**3
 Leave Link  301 at Mon Aug  2 19:01:24 2021, MaxMem=  4294967296 cpu:         0.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 NBasis=   594 RedAO= T EigKep=  3.13D-06  NBF=   594
 NBsUse=   594 1.00D-06 EigRej= -1.00D+00 NBFU=   594
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   593   593   593   593   594 MxSgAt=    40 MxSgA2=    40.
 Leave Link  302 at Mon Aug  2 19:01:25 2021, MaxMem=  4294967296 cpu:        14.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Aug  2 19:01:25 2021, MaxMem=  4294967296 cpu:         2.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l401.exe)
 ExpMin= 1.22D-02 ExpMax= 3.37D+05 ExpMxC= 1.14D+04 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor=  402 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=     500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -2905.74928792052    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Aug  2 19:01:30 2021, MaxMem=  4294967296 cpu:        79.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l502.exe)
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 Integral symmetry usage will be decided dynamically.
 IVT=     1178833 IEndB=     1178833 NGot=  4294967296 MDV=  4294187646
 LenX=  4294187646 LenY=  4293805104
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Inv3:  Mode=1 IEnd=    22919088.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for    165.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.93D-15 for   2394   1010.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for    133.
 Iteration    1 A^-1*A deviation from orthogonality  is 5.59D-11 for   2427   2423.
 E= -2903.46299171385    
 DIIS: error= 6.39D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -2903.46299171385     IErMin= 1 ErrMin= 6.39D-02
 ErrMax= 6.39D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D+01 BMatP= 1.66D+01
 IDIUse=3 WtCom= 3.61D-01 WtEn= 6.39D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     1.017 Goal=   None    Shift=    0.000
 Gap=     0.413 Goal=   None    Shift=    0.000
 GapD=    0.413 DampG=2.000 DampE=0.250 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=4.63D-02 MaxDP=1.16D+01              OVMax= 7.52D-01

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  1.58D-02    CP:  1.59D+00
 E= -2903.91582554104     Delta-E=       -0.452833827191 Rises=F Damp=T
 DIIS: error= 4.29D-02 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -2903.91582554104     IErMin= 2 ErrMin= 4.29D-02
 ErrMax= 4.29D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D+00 BMatP= 1.66D+01
 IDIUse=3 WtCom= 5.71D-01 WtEn= 4.29D-01
 Coeff-Com:  0.292D+00 0.708D+00
 Coeff-En:   0.362D+00 0.638D+00
 Coeff:      0.322D+00 0.678D+00
 Gap=     0.490 Goal=   None    Shift=    0.000
 Gap=     0.006 Goal=   None    Shift=    0.000
 RMSDP=1.71D-02 MaxDP=3.54D+00 DE=-4.53D-01 OVMax= 6.90D-01

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  6.65D-03    CP:  1.16D+00  3.81D-01
 E= -2905.02567760538     Delta-E=       -1.109852064339 Rises=F Damp=F
 DIIS: error= 6.78D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -2905.02567760538     IErMin= 3 ErrMin= 6.78D-03
 ErrMax= 6.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-01 BMatP= 4.74D+00
 IDIUse=3 WtCom= 9.32D-01 WtEn= 6.78D-02
 Coeff-Com:  0.756D-01 0.102D+00 0.823D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.705D-01 0.946D-01 0.835D+00
 Gap=     0.330 Goal=   None    Shift=    0.000
 Gap=     0.239 Goal=   None    Shift=    0.000
 RMSDP=3.16D-03 MaxDP=6.04D-01 DE=-1.11D+00 OVMax= 8.88D-02

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  2.56D-03    CP:  1.10D+00  3.31D-01  1.07D+00
 E= -2905.06832431593     Delta-E=       -0.042646710547 Rises=F Damp=F
 DIIS: error= 5.56D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -2905.06832431593     IErMin= 4 ErrMin= 5.56D-03
 ErrMax= 5.56D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-01 BMatP= 3.22D-01
 IDIUse=3 WtCom= 9.44D-01 WtEn= 5.56D-02
 Coeff-Com: -0.206D-02 0.155D-01 0.393D+00 0.594D+00
 Coeff-En:   0.000D+00 0.000D+00 0.234D+00 0.766D+00
 Coeff:     -0.194D-02 0.147D-01 0.384D+00 0.604D+00
 Gap=     0.325 Goal=   None    Shift=    0.000
 Gap=     0.284 Goal=   None    Shift=    0.000
 RMSDP=8.44D-04 MaxDP=1.54D-01 DE=-4.26D-02 OVMax= 2.45D-02

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  5.49D-04    CP:  1.11D+00  3.31D-01  1.13D+00  8.36D-01
 E= -2905.09442172399     Delta-E=       -0.026097408067 Rises=F Damp=F
 DIIS: error= 1.94D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -2905.09442172399     IErMin= 5 ErrMin= 1.94D-03
 ErrMax= 1.94D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-02 BMatP= 1.55D-01
 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02
 Coeff-Com: -0.103D-01 0.156D-01 0.107D+00 0.240D+00 0.648D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.101D-01 0.153D-01 0.105D+00 0.235D+00 0.654D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.281 Goal=   None    Shift=    0.000
 RMSDP=3.77D-04 MaxDP=5.24D-02 DE=-2.61D-02 OVMax= 8.48D-03

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  2.31D-04    CP:  1.11D+00  3.42D-01  1.10D+00  8.39D-01  7.00D-01
 E= -2905.09622845623     Delta-E=       -0.001806732233 Rises=F Damp=F
 DIIS: error= 6.17D-04 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -2905.09622845623     IErMin= 6 ErrMin= 6.17D-04
 ErrMax= 6.17D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 1.14D-02
 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.17D-03
 Coeff-Com: -0.635D-02 0.966D-02-0.353D-02 0.202D-01 0.290D+00 0.690D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.631D-02 0.960D-02-0.351D-02 0.201D-01 0.288D+00 0.692D+00
 Gap=     0.323 Goal=   None    Shift=    0.000
 Gap=     0.285 Goal=   None    Shift=    0.000
 RMSDP=3.40D-04 MaxDP=8.99D-02 DE=-1.81D-03 OVMax= 5.69D-03

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  7.69D-05    CP:  1.12D+00  3.54D-01  1.12D+00  8.67D-01  8.01D-01
                    CP:  9.52D-01
 E= -2905.09662436410     Delta-E=       -0.000395907870 Rises=F Damp=F
 DIIS: error= 2.52D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -2905.09662436410     IErMin= 7 ErrMin= 2.52D-04
 ErrMax= 2.52D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-04 BMatP= 1.79D-03
 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03
 Coeff-Com: -0.181D-03-0.158D-03-0.181D-01-0.388D-01-0.648D-01 0.133D+00
 Coeff-Com:  0.989D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:     -0.180D-03-0.158D-03-0.180D-01-0.387D-01-0.646D-01 0.133D+00
 Coeff:      0.989D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.290 Goal=   None    Shift=    0.000
 RMSDP=1.33D-04 MaxDP=3.30D-02 DE=-3.96D-04 OVMax= 4.81D-03

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  3.78D-05    CP:  1.13D+00  3.58D-01  1.12D+00  8.71D-01  8.36D-01
                    CP:  1.10D+00  1.17D+00
 E= -2905.09669897354     Delta-E=       -0.000074609439 Rises=F Damp=F
 DIIS: error= 1.35D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -2905.09669897354     IErMin= 8 ErrMin= 1.35D-04
 ErrMax= 1.35D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-05 BMatP= 1.43D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.35D-03
 Coeff-Com:  0.780D-03-0.141D-02-0.455D-02-0.147D-01-0.608D-01-0.467D-01
 Coeff-Com:  0.372D+00 0.755D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.779D-03-0.141D-02-0.455D-02-0.146D-01-0.607D-01-0.467D-01
 Coeff:      0.371D+00 0.756D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.70D-05 MaxDP=5.48D-03 DE=-7.46D-05 OVMax= 1.57D-03

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  1.64D-05    CP:  1.13D+00  3.58D-01  1.11D+00  8.70D-01  8.20D-01
                    CP:  1.13D+00  1.22D+00  1.01D+00
 E= -2905.09671094792     Delta-E=       -0.000011974381 Rises=F Damp=F
 DIIS: error= 5.39D-05 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -2905.09671094792     IErMin= 9 ErrMin= 5.39D-05
 ErrMax= 5.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.87D-06 BMatP= 2.71D-05
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.193D-04 0.279D-03 0.197D-02 0.354D-02 0.373D-02-0.163D-01
 Coeff-Com: -0.917D-01 0.104D+00 0.995D+00
 Coeff:     -0.193D-04 0.279D-03 0.197D-02 0.354D-02 0.373D-02-0.163D-01
 Coeff:     -0.917D-01 0.104D+00 0.995D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.34D-05 MaxDP=2.70D-03 DE=-1.20D-05 OVMax= 7.17D-04

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  7.91D-06    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.19D-01
                    CP:  1.12D+00  1.26D+00  1.14D+00  1.20D+00
 E= -2905.09671363519     Delta-E=       -0.000002687276 Rises=F Damp=F
 DIIS: error= 4.36D-05 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -2905.09671363519     IErMin=10 ErrMin= 4.36D-05
 ErrMax= 4.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-06 BMatP= 3.87D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.118D-03 0.341D-03 0.123D-02 0.275D-02 0.476D-02-0.567D-02
 Coeff-Com: -0.631D-01-0.363D-01 0.243D+00 0.853D+00
 Coeff:     -0.118D-03 0.341D-03 0.123D-02 0.275D-02 0.476D-02-0.567D-02
 Coeff:     -0.631D-01-0.363D-01 0.243D+00 0.853D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=7.39D-06 MaxDP=1.64D-03 DE=-2.69D-06 OVMax= 4.55D-04

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  2.78D-06    CP:  1.13D+00  3.59D-01  1.11D+00  8.68D-01  8.18D-01
                    CP:  1.12D+00  1.26D+00  1.22D+00  1.43D+00  9.71D-01
 E= -2905.09671482966     Delta-E=       -0.000001194464 Rises=F Damp=F
 DIIS: error= 3.90D-05 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -2905.09671482966     IErMin=11 ErrMin= 3.90D-05
 ErrMax= 3.90D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.68D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.261D-04-0.102D-04-0.294D-04-0.425D-04-0.134D-02-0.978D-03
 Coeff-Com:  0.109D-01-0.322D-01-0.233D+00 0.269D+00 0.988D+00
 Coeff:     -0.261D-04-0.102D-04-0.294D-04-0.425D-04-0.134D-02-0.978D-03
 Coeff:      0.109D-01-0.322D-01-0.233D+00 0.269D+00 0.988D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=6.53D-06 MaxDP=1.41D-03 DE=-1.19D-06 OVMax= 5.22D-04

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  2.11D-06    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.18D-01
                    CP:  1.12D+00  1.27D+00  1.26D+00  1.53D+00  1.13D+00
                    CP:  1.50D+00
 E= -2905.09671587852     Delta-E=       -0.000001048859 Rises=F Damp=F
 DIIS: error= 3.36D-05 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -2905.09671587852     IErMin=12 ErrMin= 3.36D-05
 ErrMax= 3.36D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.32D-07 BMatP= 6.33D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.300D-04-0.108D-03-0.426D-03-0.807D-03-0.652D-04 0.400D-02
 Coeff-Com:  0.176D-01-0.926D-02-0.116D+00-0.196D+00 0.161D+00 0.114D+01
 Coeff:      0.300D-04-0.108D-03-0.426D-03-0.807D-03-0.652D-04 0.400D-02
 Coeff:      0.176D-01-0.926D-02-0.116D+00-0.196D+00 0.161D+00 0.114D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=2.90D-06 MaxDP=5.62D-04 DE=-1.05D-06 OVMax= 5.55D-04

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  1.65D-06    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.16D-01
                    CP:  1.12D+00  1.28D+00  1.26D+00  1.57D+00  1.23D+00
                    CP:  1.83D+00  1.75D+00
 E= -2905.09671683822     Delta-E=       -0.000000959708 Rises=F Damp=F
 DIIS: error= 2.93D-05 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -2905.09671683822     IErMin=13 ErrMin= 2.93D-05
 ErrMax= 2.93D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.24D-07 BMatP= 4.32D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.384D-04-0.457D-04-0.213D-03-0.343D-03 0.223D-02 0.482D-02
 Coeff-Com: -0.406D-02 0.141D-01 0.156D+00-0.278D+00-0.862D+00 0.386D+00
 Coeff-Com:  0.158D+01
 Coeff:      0.384D-04-0.457D-04-0.213D-03-0.343D-03 0.223D-02 0.482D-02
 Coeff:     -0.406D-02 0.141D-01 0.156D+00-0.278D+00-0.862D+00 0.386D+00
 Coeff:      0.158D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.70D-06 MaxDP=7.30D-04 DE=-9.60D-07 OVMax= 9.85D-04

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.36D-06    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.17D-01
                    CP:  1.12D+00  1.28D+00  1.27D+00  1.62D+00  1.26D+00
                    CP:  2.39D+00  3.00D+00  2.33D+00
 E= -2905.09671820059     Delta-E=       -0.000001362370 Rises=F Damp=F
 DIIS: error= 2.11D-05 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -2905.09671820059     IErMin=14 ErrMin= 2.11D-05
 ErrMax= 2.11D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-07 BMatP= 3.24D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.443D-05 0.441D-04 0.204D-03 0.337D-03-0.153D-03-0.231D-02
 Coeff-Com: -0.118D-01 0.201D-01 0.153D+00 0.165D-01-0.547D+00-0.867D+00
 Coeff-Com:  0.789D+00 0.145D+01
 Coeff:      0.443D-05 0.441D-04 0.204D-03 0.337D-03-0.153D-03-0.231D-02
 Coeff:     -0.118D-01 0.201D-01 0.153D+00 0.165D-01-0.547D+00-0.867D+00
 Coeff:      0.789D+00 0.145D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.79D-06 MaxDP=8.06D-04 DE=-1.36D-06 OVMax= 1.30D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  3.68D-06    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.17D-01
                    CP:  1.12D+00  1.28D+00  1.29D+00  1.68D+00  1.21D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  2.83D+00
 E= -2905.09671934636     Delta-E=       -0.000001145764 Rises=F Damp=F
 DIIS: error= 1.10D-05 at cycle  15 NSaved=  15.
 NSaved=15 IEnMin=15 EnMin= -2905.09671934636     IErMin=15 ErrMin= 1.10D-05
 ErrMax= 1.10D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-08 BMatP= 1.84D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.138D-04 0.386D-04 0.139D-03 0.194D-03-0.174D-02-0.405D-02
 Coeff-Com:  0.267D-03 0.278D-02-0.322D-01 0.104D+00 0.255D+00-0.397D+00
 Coeff-Com: -0.535D+00 0.400D+00 0.121D+01
 Coeff:     -0.138D-04 0.386D-04 0.139D-03 0.194D-03-0.174D-02-0.405D-02
 Coeff:      0.267D-03 0.278D-02-0.322D-01 0.104D+00 0.255D+00-0.397D+00
 Coeff:     -0.535D+00 0.400D+00 0.121D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.77D-06 MaxDP=6.68D-04 DE=-1.15D-06 OVMax= 8.09D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.02D-06    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.16D-01
                    CP:  1.13D+00  1.29D+00  1.29D+00  1.70D+00  1.19D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.65D+00
 E= -2905.09671971940     Delta-E=       -0.000000373041 Rises=F Damp=F
 DIIS: error= 4.61D-06 at cycle  16 NSaved=  16.
 NSaved=16 IEnMin=16 EnMin= -2905.09671971940     IErMin=16 ErrMin= 4.61D-06
 ErrMax= 4.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 7.61D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.846D-05 0.308D-05 0.387D-04 0.543D-04-0.362D-03-0.780D-03
 Coeff-Com:  0.292D-02-0.473D-02-0.486D-01 0.307D-01 0.259D+00 0.156D+00
 Coeff-Com: -0.446D+00-0.395D+00 0.407D+00 0.104D+01
 Coeff:     -0.846D-05 0.308D-05 0.387D-04 0.543D-04-0.362D-03-0.780D-03
 Coeff:      0.292D-02-0.473D-02-0.486D-01 0.307D-01 0.259D+00 0.156D+00
 Coeff:     -0.446D+00-0.395D+00 0.407D+00 0.104D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.90D-06 MaxDP=2.59D-04 DE=-3.73D-07 OVMax= 3.86D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  7.34D-07    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.17D-01
                    CP:  1.13D+00  1.29D+00  1.28D+00  1.70D+00  1.16D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.90D+00
                    CP:  1.67D+00
 E= -2905.09671981637     Delta-E=       -0.000000096972 Rises=F Damp=F
 DIIS: error= 3.35D-06 at cycle  17 NSaved=  17.
 NSaved=17 IEnMin=17 EnMin= -2905.09671981637     IErMin=17 ErrMin= 3.35D-06
 ErrMax= 3.35D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 2.74D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.288D-05-0.108D-04-0.455D-04-0.647D-04 0.672D-03 0.151D-02
 Coeff-Com:  0.147D-03-0.200D-02 0.460D-02-0.333D-01-0.553D-01 0.159D+00
 Coeff-Com:  0.142D+00-0.199D+00-0.398D+00 0.158D+00 0.122D+01
 Coeff:      0.288D-05-0.108D-04-0.455D-04-0.647D-04 0.672D-03 0.151D-02
 Coeff:      0.147D-03-0.200D-02 0.460D-02-0.333D-01-0.553D-01 0.159D+00
 Coeff:      0.142D+00-0.199D+00-0.398D+00 0.158D+00 0.122D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.33D-06 MaxDP=2.97D-04 DE=-9.70D-08 OVMax= 2.02D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  4.56D-07    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.17D-01
                    CP:  1.13D+00  1.29D+00  1.28D+00  1.70D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.96D+00
                    CP:  2.10D+00  2.03D+00
 E= -2905.09671984969     Delta-E=       -0.000000033314 Rises=F Damp=F
 DIIS: error= 3.04D-06 at cycle  18 NSaved=  18.
 NSaved=18 IEnMin=18 EnMin= -2905.09671984969     IErMin=18 ErrMin= 3.04D-06
 ErrMax= 3.04D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 1.06D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.209D-05-0.109D-05-0.183D-04-0.233D-04 0.199D-03 0.467D-03
 Coeff-Com: -0.971D-03 0.102D-02 0.141D-01-0.121D-01-0.826D-01-0.400D-01
 Coeff-Com:  0.148D+00 0.115D+00-0.144D+00-0.344D+00 0.560D-01 0.129D+01
 Coeff:      0.209D-05-0.109D-05-0.183D-04-0.233D-04 0.199D-03 0.467D-03
 Coeff:     -0.971D-03 0.102D-02 0.141D-01-0.121D-01-0.826D-01-0.400D-01
 Coeff:      0.148D+00 0.115D+00-0.144D+00-0.344D+00 0.560D-01 0.129D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=8.10D-07 MaxDP=1.77D-04 DE=-3.33D-08 OVMax= 1.20D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  1.99D-07    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.17D-01
                    CP:  1.13D+00  1.29D+00  1.28D+00  1.70D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  1.98D+00
                    CP:  2.32D+00  2.77D+00  1.49D+00
 E= -2905.09671986566     Delta-E=       -0.000000015972 Rises=F Damp=F
 DIIS: error= 2.61D-06 at cycle  19 NSaved=  19.
 NSaved=19 IEnMin=19 EnMin= -2905.09671986566     IErMin=19 ErrMin= 2.61D-06
 ErrMax= 2.61D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.28D-09 BMatP= 5.11D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.134D-05 0.401D-05 0.231D-04 0.364D-04-0.219D-03-0.569D-03
 Coeff-Com: -0.309D-03 0.945D-03 0.226D-03 0.102D-01 0.145D-01-0.607D-01
 Coeff-Com: -0.421D-01 0.781D-01 0.145D+00-0.801D-01-0.468D+00 0.785D-01
 Coeff-Com:  0.132D+01
 Coeff:     -0.134D-05 0.401D-05 0.231D-04 0.364D-04-0.219D-03-0.569D-03
 Coeff:     -0.309D-03 0.945D-03 0.226D-03 0.102D-01 0.145D-01-0.607D-01
 Coeff:     -0.421D-01 0.781D-01 0.145D+00-0.801D-01-0.468D+00 0.785D-01
 Coeff:      0.132D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.54D-07 MaxDP=9.38D-05 DE=-1.60D-08 OVMax= 9.45D-05

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  1.68D-07    CP:  1.13D+00  3.59D-01  1.11D+00  8.69D-01  8.17D-01
                    CP:  1.13D+00  1.29D+00  1.28D+00  1.70D+00  1.13D+00
                    CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.00D+00
                    CP:  2.44D+00  3.00D+00  1.83D+00  1.69D+00
 E= -2905.09671987664     Delta-E=       -0.000000010981 Rises=F Damp=F
 DIIS: error= 2.16D-06 at cycle  20 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671987664     IErMin=20 ErrMin= 2.16D-06
 ErrMax= 2.16D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.29D-09 BMatP= 3.28D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.137D-05 0.126D-05 0.182D-04 0.172D-04-0.219D-03-0.504D-03
 Coeff-Com:  0.834D-03-0.144D-03-0.971D-02 0.732D-02 0.660D-01 0.266D-01
 Coeff-Com: -0.113D+00-0.927D-01 0.119D+00 0.290D+00-0.762D-01-0.111D+01
 Coeff-Com:  0.106D+00 0.178D+01
 Coeff:     -0.137D-05 0.126D-05 0.182D-04 0.172D-04-0.219D-03-0.504D-03
 Coeff:      0.834D-03-0.144D-03-0.971D-02 0.732D-02 0.660D-01 0.266D-01
 Coeff:     -0.113D+00-0.927D-01 0.119D+00 0.290D+00-0.762D-01-0.111D+01
 Coeff:      0.106D+00 0.178D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.18D-07 MaxDP=7.78D-05 DE=-1.10D-08 OVMax= 1.43D-04

 Cycle  21  Pass 1  IDiag  1:
 Restarting incremental Fock formation.
 E= -2905.09671988890     Delta-E=       -0.000000012259 Rises=F Damp=F
 DIIS: error= 1.45D-06 at cycle  21 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671988890     IErMin=20 ErrMin= 1.45D-06
 ErrMax= 1.45D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 2.29D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.113D-05-0.128D-04-0.200D-04 0.121D-03 0.350D-03 0.494D-03
 Coeff-Com: -0.959D-03-0.398D-02-0.426D-02 0.146D-01 0.532D-01-0.444D-02
 Coeff-Com: -0.952D-01-0.795D-01 0.162D+00 0.371D+00-0.436D+00-0.108D+01
 Coeff-Com:  0.609D+00 0.150D+01
 Coeff:     -0.113D-05-0.128D-04-0.200D-04 0.121D-03 0.350D-03 0.494D-03
 Coeff:     -0.959D-03-0.398D-02-0.426D-02 0.146D-01 0.532D-01-0.444D-02
 Coeff:     -0.952D-01-0.795D-01 0.162D+00 0.371D+00-0.436D+00-0.108D+01
 Coeff:      0.609D+00 0.150D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.29D-07 MaxDP=6.06D-05 DE=-1.23D-08 OVMax= 1.55D-04

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  5.26D-07    CP:  1.00D+00
 E= -2905.09671989704     Delta-E=       -0.000000008146 Rises=F Damp=F
 DIIS: error= 6.54D-07 at cycle  22 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671989704     IErMin=20 ErrMin= 6.54D-07
 ErrMax= 6.54D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.43D-10 BMatP= 1.24D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.119D-04-0.549D-05 0.175D-03 0.413D-03-0.421D-03-0.698D-03
 Coeff-Com:  0.261D-02-0.238D-02-0.240D-01 0.101D-02 0.484D-01 0.173D-01
 Coeff-Com: -0.773D-01-0.102D+00 0.159D+00 0.442D+00-0.421D+00-0.751D+00
 Coeff-Com:  0.504D+00 0.120D+01
 Coeff:     -0.119D-04-0.549D-05 0.175D-03 0.413D-03-0.421D-03-0.698D-03
 Coeff:      0.261D-02-0.238D-02-0.240D-01 0.101D-02 0.484D-01 0.173D-01
 Coeff:     -0.773D-01-0.102D+00 0.159D+00 0.442D+00-0.421D+00-0.751D+00
 Coeff:      0.504D+00 0.120D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.49D-07 MaxDP=3.91D-05 DE=-8.15D-09 OVMax= 9.78D-05

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  1.69D-07    CP:  1.00D+00  1.58D+00
 E= -2905.09671989927     Delta-E=       -0.000000002227 Rises=F Damp=F
 DIIS: error= 1.99D-07 at cycle  23 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671989927     IErMin=20 ErrMin= 1.99D-07
 ErrMax= 1.99D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.52D-11 BMatP= 4.43D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.372D-05-0.111D-04-0.444D-04-0.237D-03 0.100D-03 0.166D-02
 Coeff-Com:  0.126D-02-0.859D-02-0.164D-01 0.764D-02 0.331D-01 0.177D-01
 Coeff-Com: -0.711D-01-0.102D+00 0.223D+00 0.297D+00-0.330D+00-0.433D+00
 Coeff-Com:  0.194D+00 0.118D+01
 Coeff:      0.372D-05-0.111D-04-0.444D-04-0.237D-03 0.100D-03 0.166D-02
 Coeff:      0.126D-02-0.859D-02-0.164D-01 0.764D-02 0.331D-01 0.177D-01
 Coeff:     -0.711D-01-0.102D+00 0.223D+00 0.297D+00-0.330D+00-0.433D+00
 Coeff:      0.194D+00 0.118D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.78D-07 MaxDP=3.54D-05 DE=-2.23D-09 OVMax= 3.93D-05

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  7.87D-08    CP:  1.00D+00  1.81D+00  1.55D+00
 E= -2905.09671989969     Delta-E=       -0.000000000419 Rises=F Damp=F
 DIIS: error= 7.14D-08 at cycle  24 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671989969     IErMin=20 ErrMin= 7.14D-08
 ErrMax= 7.14D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.86D-12 BMatP= 8.52D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.446D-05-0.304D-04-0.141D-04 0.976D-05 0.177D-03 0.181D-03
 Coeff-Com: -0.140D-03-0.133D-02-0.150D-02 0.197D-02 0.634D-02 0.141D-02
 Coeff-Com: -0.238D-01-0.161D-01 0.738D-01 0.398D-01-0.983D-01-0.121D+00
 Coeff-Com:  0.108D+00 0.103D+01
 Coeff:     -0.446D-05-0.304D-04-0.141D-04 0.976D-05 0.177D-03 0.181D-03
 Coeff:     -0.140D-03-0.133D-02-0.150D-02 0.197D-02 0.634D-02 0.141D-02
 Coeff:     -0.238D-01-0.161D-01 0.738D-01 0.398D-01-0.983D-01-0.121D+00
 Coeff:      0.108D+00 0.103D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=3.94D-08 MaxDP=9.08D-06 DE=-4.19D-10 OVMax= 6.31D-06

 Cycle  25  Pass 1  IDiag  1:
 RMSU=  2.04D-08    CP:  1.00D+00  1.85D+00  1.68D+00  1.07D+00
 E= -2905.09671989960     Delta-E=        0.000000000094 Rises=F Damp=F
 DIIS: error= 7.29D-08 at cycle  25 NSaved=  20.
 NSaved=20 IEnMin=19 EnMin= -2905.09671989969     IErMin=19 ErrMin= 7.14D-08
 ErrMax= 7.29D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-12 BMatP= 9.86D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.445D-05 0.326D-04-0.524D-05-0.210D-03-0.246D-04 0.149D-02
 Coeff-Com:  0.195D-02-0.213D-02-0.448D-02-0.188D-03 0.116D-01 0.858D-02
 Coeff-Com: -0.399D-01-0.260D-01 0.638D-01 0.407D-01-0.616D-01-0.163D+00
 Coeff-Com:  0.259D+00 0.911D+00
 Coeff:     -0.445D-05 0.326D-04-0.524D-05-0.210D-03-0.246D-04 0.149D-02
 Coeff:      0.195D-02-0.213D-02-0.448D-02-0.188D-03 0.116D-01 0.858D-02
 Coeff:     -0.399D-01-0.260D-01 0.638D-01 0.407D-01-0.616D-01-0.163D+00
 Coeff:      0.259D+00 0.911D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=1.20D-08 MaxDP=2.43D-06 DE= 9.37D-11 OVMax= 1.30D-06

 Cycle  26  Pass 1  IDiag  1:
 RMSU=  5.21D-09    CP:  1.00D+00  1.86D+00  1.71D+00  1.12D+00  1.33D+00
 E= -2905.09671989973     Delta-E=       -0.000000000134 Rises=F Damp=F
 DIIS: error= 6.85D-08 at cycle  26 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671989973     IErMin=20 ErrMin= 6.85D-08
 ErrMax= 6.85D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-12 BMatP= 3.07D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.941D-05 0.592D-05-0.896D-04-0.230D-04 0.493D-03 0.715D-03
 Coeff-Com: -0.542D-03-0.144D-02-0.692D-03 0.270D-02 0.551D-02-0.839D-02
 Coeff-Com: -0.164D-01 0.108D-01 0.227D-01 0.306D-02-0.488D-01-0.118D+00
 Coeff-Com:  0.162D+00 0.987D+00
 Coeff:      0.941D-05 0.592D-05-0.896D-04-0.230D-04 0.493D-03 0.715D-03
 Coeff:     -0.542D-03-0.144D-02-0.692D-03 0.270D-02 0.551D-02-0.839D-02
 Coeff:     -0.164D-01 0.108D-01 0.227D-01 0.306D-02-0.488D-01-0.118D+00
 Coeff:      0.162D+00 0.987D+00
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=5.70D-09 MaxDP=1.13D-06 DE=-1.34D-10 OVMax= 1.16D-06

 Cycle  27  Pass 1  IDiag  1:
 RMSU=  3.04D-09    CP:  1.00D+00  1.87D+00  1.72D+00  1.14D+00  1.49D+00
                    CP:  1.33D+00
 E= -2905.09671989974     Delta-E=       -0.000000000011 Rises=F Damp=F
 DIIS: error= 6.06D-08 at cycle  27 NSaved=  20.
 NSaved=20 IEnMin=20 EnMin= -2905.09671989974     IErMin=20 ErrMin= 6.06D-08
 ErrMax= 6.06D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.49D-13 BMatP= 1.32D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.103D-06-0.453D-05 0.110D-05-0.429D-03-0.738D-03 0.697D-03
 Coeff-Com:  0.181D-02 0.162D-03-0.491D-02-0.343D-02 0.171D-01 0.935D-02
 Coeff-Com: -0.279D-01-0.147D-01 0.292D-01 0.648D-01-0.122D+00-0.357D+00
 Coeff-Com: -0.679D-02 0.141D+01
 Coeff:     -0.103D-06-0.453D-05 0.110D-05-0.429D-03-0.738D-03 0.697D-03
 Coeff:      0.181D-02 0.162D-03-0.491D-02-0.343D-02 0.171D-01 0.935D-02
 Coeff:     -0.279D-01-0.147D-01 0.292D-01 0.648D-01-0.122D+00-0.357D+00
 Coeff:     -0.679D-02 0.141D+01
 Gap=     0.324 Goal=   None    Shift=    0.000
 Gap=     0.291 Goal=   None    Shift=    0.000
 RMSDP=4.91D-09 MaxDP=8.84D-07 DE=-1.09D-11 OVMax= 1.64D-06

 Error on total polarization charges =  0.01724
 SCF Done:  E(UBHandHLYP) =  -2905.09671990     A.U. after   27 cycles
            NFock= 27  Conv=0.49D-08     -V/T= 2.0015
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7525 S= 0.5013
 <L.S>= 0.000000000000E+00
 KE= 2.900669781793D+03 PE=-1.121531662417D+04 EE= 3.238806856423D+03
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7525,   after     0.7500
 Leave Link  502 at Mon Aug  2 19:14:55 2021, MaxMem=  4294967296 cpu:     12821.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   594
 NBasis=   594 NAE=    87 NBE=    86 NFC=     0 NFV=     0
 NROrb=    594 NOA=    87 NOB=    86 NVA=   507 NVB=   508

 **** Warning!!: The largest alpha MO coefficient is  0.10990761D+03


 **** Warning!!: The largest beta MO coefficient is  0.10941258D+03

 Leave Link  801 at Mon Aug  2 19:14:56 2021, MaxMem=  4294967296 cpu:         0.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1101.exe)
 Using compressed storage, NAtomX=    40.
 Will process     41 centers per pass.
 Leave Link 1101 at Mon Aug  2 19:14:57 2021, MaxMem=  4294967296 cpu:        21.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1102.exe)
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 Leave Link 1102 at Mon Aug  2 19:14:57 2021, MaxMem=  4294967296 cpu:         2.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1110.exe)
 Forming Gx(P) for the SCF density, NAtomX=    40.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Do as many integral derivatives as possible in FoFJK.
 G2DrvN: MDV=    4294966872.
 G2DrvN: will do    41 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=F I1Cent=   0 AccDes= 0.00D+00.
 FoFJK:  IHMeth= 1 ICntrl=    3107 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=    3107 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 GePol: Maximum number of non-zero 1st derivatives   =     269
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
 Leave Link 1110 at Mon Aug  2 19:29:42 2021, MaxMem=  4294967296 cpu:     14092.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l1002.exe)
 Minotr:  UHF open shell wavefunction.
          IDoAtm=1111111111111111111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
          MDV=    4294965704 using IRadAn=       4.
 Generate precomputed XC quadrature information.
          Solving linear equations simultaneously, MaxMat=       0.
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf= 810000000 NMat= 123 IRICut=     307 DoRegI=T DoRafI=T ISym2E= 2.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=  123 NMatS0=    123 NMatT0=    0 NMatD0=  123 NMtDS0=    0 NMtDT0=    0
 Integrals replicated using symmetry in FoFCou.
          There are   123 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    120 vectors produced by pass  0 Test12= 8.78D-14 1.00D-09 XBig12= 1.63D+02 1.39D+00.
 AX will form   120 AO Fock derivatives at one time.
    120 vectors produced by pass  1 Test12= 8.78D-14 1.00D-09 XBig12= 1.32D+01 4.01D-01.
    120 vectors produced by pass  2 Test12= 8.78D-14 1.00D-09 XBig12= 3.55D-01 1.03D-01.
    120 vectors produced by pass  3 Test12= 8.78D-14 1.00D-09 XBig12= 4.26D-03 4.42D-03.
    120 vectors produced by pass  4 Test12= 8.78D-14 1.00D-09 XBig12= 4.69D-05 6.15D-04.
    120 vectors produced by pass  5 Test12= 8.78D-14 1.00D-09 XBig12= 3.79D-07 5.45D-05.
    110 vectors produced by pass  6 Test12= 8.78D-14 1.00D-09 XBig12= 3.35D-09 3.11D-06.
     36 vectors produced by pass  7 Test12= 8.78D-14 1.00D-09 XBig12= 2.65D-11 2.49D-07.
      3 vectors produced by pass  8 Test12= 8.78D-14 1.00D-09 XBig12= 2.47D-13 1.88D-08.
      3 vectors produced by pass  9 Test12= 8.78D-14 1.00D-09 XBig12= 7.02D-15 3.79D-09.
      2 vectors produced by pass 10 Test12= 8.78D-14 1.00D-09 XBig12= 6.61D-16 1.46D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14
 Solved reduced A of dimension   874 with   123 vectors.
 FullF1:  Do perturbations    1 to     3.
 Isotropic polarizability for W=    0.000000      216.71 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Mon Aug  2 20:57:31 2021, MaxMem=  4294967296 cpu:     84172.5
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues -- -325.38812-102.73156 -39.76314 -34.84287 -34.84060
 Alpha  occ. eigenvalues --  -34.80501 -19.77785 -19.77466 -19.73603 -19.73598
 Alpha  occ. eigenvalues --  -14.86152 -14.86098 -10.78507 -10.78271 -10.67501
 Alpha  occ. eigenvalues --  -10.66923 -10.62303 -10.61248 -10.58649 -10.58376
 Alpha  occ. eigenvalues --  -10.57960 -10.57347  -9.80792  -7.45718  -7.45585
 Alpha  occ. eigenvalues --   -7.45580  -4.79238  -3.24443  -3.24019  -3.16973
 Alpha  occ. eigenvalues --   -1.32430  -1.32298  -1.23178  -1.22639  -1.09096
 Alpha  occ. eigenvalues --   -1.08842  -0.94802  -0.94126  -0.86156  -0.85464
 Alpha  occ. eigenvalues --   -0.84554  -0.81177  -0.80353  -0.78019  -0.76058
 Alpha  occ. eigenvalues --   -0.72205  -0.70269  -0.67965  -0.66277  -0.65771
 Alpha  occ. eigenvalues --   -0.64441  -0.62503  -0.61471  -0.60112  -0.59844
 Alpha  occ. eigenvalues --   -0.59489  -0.58841  -0.58079  -0.56452  -0.55849
 Alpha  occ. eigenvalues --   -0.55169  -0.54706  -0.54253  -0.53421  -0.52816
 Alpha  occ. eigenvalues --   -0.52069  -0.51410  -0.50579  -0.48547  -0.48344
 Alpha  occ. eigenvalues --   -0.47288  -0.46494  -0.45585  -0.45403  -0.44978
 Alpha  occ. eigenvalues --   -0.44309  -0.43515  -0.42930  -0.42474  -0.42008
 Alpha  occ. eigenvalues --   -0.41442  -0.40786  -0.40275  -0.38363  -0.34102
 Alpha  occ. eigenvalues --   -0.33128  -0.33081
 Alpha virt. eigenvalues --   -0.00700   0.00009   0.00415   0.01509   0.01650
 Alpha virt. eigenvalues --    0.01959   0.02656   0.03162   0.03500   0.04210
 Alpha virt. eigenvalues --    0.04431   0.04742   0.05398   0.05437   0.05819
 Alpha virt. eigenvalues --    0.06194   0.06421   0.06704   0.07507   0.07704
 Alpha virt. eigenvalues --    0.08001   0.08795   0.09350   0.09463   0.09694
 Alpha virt. eigenvalues --    0.10002   0.10173   0.10554   0.10888   0.10909
 Alpha virt. eigenvalues --    0.11575   0.11982   0.12106   0.12569   0.13154
 Alpha virt. eigenvalues --    0.13417   0.13584   0.13771   0.14050   0.14195
 Alpha virt. eigenvalues --    0.14338   0.14937   0.15046   0.15273   0.15490
 Alpha virt. eigenvalues --    0.15798   0.16023   0.16178   0.16452   0.16618
 Alpha virt. eigenvalues --    0.16872   0.17065   0.17215   0.17424   0.18089
 Alpha virt. eigenvalues --    0.18100   0.18357   0.18899   0.18991   0.19411
 Alpha virt. eigenvalues --    0.19831   0.20241   0.20785   0.20866   0.21168
 Alpha virt. eigenvalues --    0.21258   0.21612   0.21831   0.22061   0.22398
 Alpha virt. eigenvalues --    0.22971   0.23180   0.23457   0.24106   0.24485
 Alpha virt. eigenvalues --    0.24610   0.25172   0.25330   0.25640   0.26348
 Alpha virt. eigenvalues --    0.26387   0.26495   0.27071   0.27308   0.27451
 Alpha virt. eigenvalues --    0.27913   0.28299   0.28888   0.29106   0.29621
 Alpha virt. eigenvalues --    0.29810   0.30002   0.30584   0.30922   0.31392
 Alpha virt. eigenvalues --    0.31750   0.32396   0.32580   0.32725   0.33299
 Alpha virt. eigenvalues --    0.33426   0.33896   0.34142   0.34442   0.34932
 Alpha virt. eigenvalues --    0.34977   0.35739   0.36447   0.36967   0.37152
 Alpha virt. eigenvalues --    0.37307   0.37765   0.38029   0.38762   0.38907
 Alpha virt. eigenvalues --    0.39238   0.39991   0.40198   0.41444   0.41727
 Alpha virt. eigenvalues --    0.42121   0.43135   0.43687   0.44025   0.44527
 Alpha virt. eigenvalues --    0.45536   0.45978   0.46632   0.47365   0.48261
 Alpha virt. eigenvalues --    0.48794   0.49282   0.49494   0.50057   0.50835
 Alpha virt. eigenvalues --    0.51566   0.51781   0.52220   0.53385   0.54152
 Alpha virt. eigenvalues --    0.54819   0.55181   0.55907   0.57460   0.57968
 Alpha virt. eigenvalues --    0.58087   0.58628   0.59781   0.60819   0.61127
 Alpha virt. eigenvalues --    0.61577   0.61966   0.62868   0.63076   0.63507
 Alpha virt. eigenvalues --    0.63987   0.64776   0.65282   0.67135   0.68480
 Alpha virt. eigenvalues --    0.68666   0.69794   0.70216   0.70967   0.71087
 Alpha virt. eigenvalues --    0.71898   0.72425   0.73320   0.73793   0.74151
 Alpha virt. eigenvalues --    0.74295   0.74895   0.75213   0.75471   0.76850
 Alpha virt. eigenvalues --    0.77469   0.77678   0.78016   0.78796   0.79316
 Alpha virt. eigenvalues --    0.80357   0.80565   0.81286   0.82057   0.82381
 Alpha virt. eigenvalues --    0.82577   0.83160   0.83534   0.84435   0.85371
 Alpha virt. eigenvalues --    0.86017   0.86222   0.87627   0.88750   0.89171
 Alpha virt. eigenvalues --    0.90202   0.90880   0.93210   0.94434   0.97115
 Alpha virt. eigenvalues --    0.97320   0.98334   0.99621   1.01377   1.02601
 Alpha virt. eigenvalues --    1.03810   1.05562   1.06282   1.07069   1.07320
 Alpha virt. eigenvalues --    1.08415   1.09657   1.10670   1.11670   1.12201
 Alpha virt. eigenvalues --    1.13822   1.14495   1.16782   1.17781   1.18699
 Alpha virt. eigenvalues --    1.19540   1.20191   1.20450   1.22389   1.23775
 Alpha virt. eigenvalues --    1.25067   1.26520   1.28201   1.28552   1.28757
 Alpha virt. eigenvalues --    1.29743   1.30243   1.31454   1.32109   1.33869
 Alpha virt. eigenvalues --    1.35048   1.35800   1.36833   1.38146   1.39942
 Alpha virt. eigenvalues --    1.42189   1.43213   1.45933   1.46422   1.48644
 Alpha virt. eigenvalues --    1.51003   1.51205   1.52387   1.53630   1.54078
 Alpha virt. eigenvalues --    1.55399   1.56724   1.57049   1.58337   1.58980
 Alpha virt. eigenvalues --    1.59496   1.60002   1.61685   1.61767   1.63203
 Alpha virt. eigenvalues --    1.63582   1.65082   1.66067   1.66686   1.66809
 Alpha virt. eigenvalues --    1.67867   1.68532   1.69041   1.69614   1.70385
 Alpha virt. eigenvalues --    1.71729   1.72334   1.73196   1.74190   1.74524
 Alpha virt. eigenvalues --    1.75055   1.75755   1.76080   1.77851   1.77942
 Alpha virt. eigenvalues --    1.79295   1.80809   1.81098   1.81831   1.82648
 Alpha virt. eigenvalues --    1.84181   1.84948   1.86549   1.86858   1.88825
 Alpha virt. eigenvalues --    1.89178   1.89502   1.90139   1.91456   1.92254
 Alpha virt. eigenvalues --    1.92578   1.94037   1.95387   1.96233   1.96729
 Alpha virt. eigenvalues --    1.97753   1.98844   2.00719   2.01696   2.02375
 Alpha virt. eigenvalues --    2.02785   2.05589   2.06452   2.07240   2.08198
 Alpha virt. eigenvalues --    2.09256   2.10552   2.11966   2.13741   2.14436
 Alpha virt. eigenvalues --    2.15786   2.16898   2.17924   2.19524   2.20573
 Alpha virt. eigenvalues --    2.21383   2.22793   2.23129   2.24972   2.25313
 Alpha virt. eigenvalues --    2.27477   2.28000   2.28563   2.29418   2.31668
 Alpha virt. eigenvalues --    2.33236   2.33982   2.34821   2.36892   2.39241
 Alpha virt. eigenvalues --    2.41535   2.42472   2.45569   2.48289   2.48610
 Alpha virt. eigenvalues --    2.49270   2.49449   2.52669   2.53251   2.55189
 Alpha virt. eigenvalues --    2.58181   2.59132   2.59823   2.60275   2.63238
 Alpha virt. eigenvalues --    2.63554   2.64154   2.64483   2.64839   2.65351
 Alpha virt. eigenvalues --    2.65913   2.67148   2.67579   2.68205   2.69428
 Alpha virt. eigenvalues --    2.71007   2.72273   2.73047   2.73630   2.74187
 Alpha virt. eigenvalues --    2.75300   2.76087   2.76542   2.77905   2.78710
 Alpha virt. eigenvalues --    2.80803   2.81786   2.83450   2.84484   2.85067
 Alpha virt. eigenvalues --    2.87486   2.87752   2.88593   2.88990   2.89545
 Alpha virt. eigenvalues --    2.91222   2.93314   2.94286   2.96208   2.97663
 Alpha virt. eigenvalues --    2.97938   2.99777   3.00238   3.02173   3.02913
 Alpha virt. eigenvalues --    3.05402   3.06396   3.07200   3.08573   3.10632
 Alpha virt. eigenvalues --    3.11905   3.12879   3.14605   3.16023   3.16658
 Alpha virt. eigenvalues --    3.17540   3.19088   3.20004   3.21645   3.24937
 Alpha virt. eigenvalues --    3.26766   3.29335   3.31599   3.32898   3.32918
 Alpha virt. eigenvalues --    3.35138   3.35907   3.39960   3.40924   3.43116
 Alpha virt. eigenvalues --    3.45686   3.48258   3.48681   3.58716   3.60107
 Alpha virt. eigenvalues --    3.65964   3.71385   3.72431   3.75051   3.78946
 Alpha virt. eigenvalues --    3.84160   3.93135   3.94585   3.94865   3.94980
 Alpha virt. eigenvalues --    3.97778   3.98551   3.99106   3.99361   3.99924
 Alpha virt. eigenvalues --    4.02114   4.02811   4.03405   4.04518   4.05893
 Alpha virt. eigenvalues --    4.07005   4.08671   4.11062   4.13348   4.13767
 Alpha virt. eigenvalues --    4.21802   4.24327   4.25615   4.28677   4.36235
 Alpha virt. eigenvalues --    4.39445   4.41654   4.45771   4.47171   4.47810
 Alpha virt. eigenvalues --    4.53384   4.88693   4.90608   4.98035   4.99006
 Alpha virt. eigenvalues --    5.17917   5.19251   5.27295   5.28342   5.45038
 Alpha virt. eigenvalues --    5.47051   5.58966   5.61228   5.83731   5.85274
 Alpha virt. eigenvalues --    6.11781   6.14478   7.61546   7.63932   7.67477
 Alpha virt. eigenvalues --    7.77232   7.78780  10.06096  10.14056  10.18125
 Alpha virt. eigenvalues --   10.30587  24.20103  24.20625  24.24283  24.24994
 Alpha virt. eigenvalues --   24.27932  24.29087  24.40526  24.42142  24.42476
 Alpha virt. eigenvalues --   24.43283  26.31799  26.49675  26.76923  32.98470
 Alpha virt. eigenvalues --   36.10202  36.11181  43.72617  43.75683  43.85426
 Alpha virt. eigenvalues --   50.49075  50.50421  50.61154  50.61703 185.51784
 Alpha virt. eigenvalues --  217.10634 982.30956
  Beta  occ. eigenvalues -- -325.38810-102.73159 -39.73284 -34.80584 -34.80491
  Beta  occ. eigenvalues --  -34.79729 -19.77783 -19.77460 -19.73441 -19.73433
  Beta  occ. eigenvalues --  -14.85946 -14.85883 -10.78510 -10.78275 -10.67504
  Beta  occ. eigenvalues --  -10.66927 -10.62303 -10.61244 -10.58648 -10.58377
  Beta  occ. eigenvalues --  -10.57960 -10.57345  -9.80795  -7.45723  -7.45587
  Beta  occ. eigenvalues --   -7.45583  -4.72493  -3.14929  -3.13876  -3.13780
  Beta  occ. eigenvalues --   -1.32324  -1.32197  -1.22958  -1.22406  -1.08780
  Beta  occ. eigenvalues --   -1.08492  -0.94743  -0.94049  -0.86116  -0.85412
  Beta  occ. eigenvalues --   -0.84553  -0.81172  -0.80349  -0.77760  -0.75902
  Beta  occ. eigenvalues --   -0.72137  -0.70180  -0.66705  -0.65666  -0.64900
  Beta  occ. eigenvalues --   -0.62846  -0.62317  -0.60063  -0.59615  -0.59324
  Beta  occ. eigenvalues --   -0.58977  -0.57658  -0.55292  -0.54705  -0.53912
  Beta  occ. eigenvalues --   -0.53422  -0.52874  -0.52318  -0.51922  -0.51182
  Beta  occ. eigenvalues --   -0.51029  -0.50099  -0.48525  -0.48069  -0.47155
  Beta  occ. eigenvalues --   -0.46496  -0.45579  -0.45365  -0.45099  -0.44522
  Beta  occ. eigenvalues --   -0.43918  -0.43066  -0.42670  -0.41906  -0.41418
  Beta  occ. eigenvalues --   -0.41146  -0.40525  -0.39929  -0.33736  -0.33097
  Beta  occ. eigenvalues --   -0.33040
  Beta virt. eigenvalues --   -0.03964  -0.00679   0.00107   0.00463   0.01518
  Beta virt. eigenvalues --    0.01657   0.01970   0.02674   0.03196   0.03521
  Beta virt. eigenvalues --    0.04219   0.04445   0.04744   0.05404   0.05446
  Beta virt. eigenvalues --    0.05828   0.06214   0.06454   0.06726   0.07511
  Beta virt. eigenvalues --    0.07712   0.08005   0.08806   0.09374   0.09474
  Beta virt. eigenvalues --    0.09700   0.10044   0.10178   0.10592   0.10902
  Beta virt. eigenvalues --    0.10926   0.11607   0.11995   0.12111   0.12586
  Beta virt. eigenvalues --    0.13166   0.13458   0.13601   0.13783   0.14053
  Beta virt. eigenvalues --    0.14205   0.14342   0.14951   0.15075   0.15300
  Beta virt. eigenvalues --    0.15498   0.15820   0.16063   0.16205   0.16461
  Beta virt. eigenvalues --    0.16626   0.16886   0.17078   0.17311   0.17442
  Beta virt. eigenvalues --    0.18105   0.18114   0.18373   0.18914   0.19013
  Beta virt. eigenvalues --    0.19493   0.19846   0.20260   0.20804   0.20875
  Beta virt. eigenvalues --    0.21216   0.21292   0.21626   0.21851   0.22081
  Beta virt. eigenvalues --    0.22449   0.22990   0.23210   0.23517   0.24124
  Beta virt. eigenvalues --    0.24536   0.24633   0.25190   0.25357   0.25694
  Beta virt. eigenvalues --    0.26371   0.26416   0.26522   0.27113   0.27319
  Beta virt. eigenvalues --    0.27477   0.27953   0.28324   0.28942   0.29136
  Beta virt. eigenvalues --    0.29683   0.29828   0.30045   0.30601   0.30967
  Beta virt. eigenvalues --    0.31408   0.31788   0.32441   0.32614   0.32786
  Beta virt. eigenvalues --    0.33335   0.33450   0.33908   0.34171   0.34471
  Beta virt. eigenvalues --    0.34995   0.35011   0.35778   0.36478   0.36986
  Beta virt. eigenvalues --    0.37184   0.37369   0.37777   0.38063   0.38816
  Beta virt. eigenvalues --    0.38942   0.39278   0.40029   0.40244   0.41474
  Beta virt. eigenvalues --    0.41792   0.42175   0.43181   0.43711   0.44062
  Beta virt. eigenvalues --    0.44586   0.45603   0.46063   0.46668   0.47438
  Beta virt. eigenvalues --    0.48311   0.48871   0.49336   0.49522   0.50080
  Beta virt. eigenvalues --    0.50861   0.51677   0.51871   0.52258   0.53404
  Beta virt. eigenvalues --    0.54190   0.54867   0.55257   0.56030   0.57511
  Beta virt. eigenvalues --    0.58028   0.58123   0.58650   0.59883   0.60872
  Beta virt. eigenvalues --    0.61155   0.61605   0.61986   0.62899   0.63129
  Beta virt. eigenvalues --    0.63575   0.64003   0.64799   0.65331   0.67184
  Beta virt. eigenvalues --    0.68571   0.68693   0.69825   0.70269   0.70987
  Beta virt. eigenvalues --    0.71107   0.71924   0.72450   0.73509   0.73815
  Beta virt. eigenvalues --    0.74202   0.74305   0.75009   0.75230   0.75499
  Beta virt. eigenvalues --    0.76926   0.77510   0.77749   0.78080   0.78885
  Beta virt. eigenvalues --    0.79404   0.80407   0.80589   0.81336   0.82079
  Beta virt. eigenvalues --    0.82452   0.82591   0.83217   0.83638   0.84503
  Beta virt. eigenvalues --    0.85424   0.86055   0.86241   0.87672   0.88765
  Beta virt. eigenvalues --    0.89227   0.90226   0.90933   0.93305   0.94498
  Beta virt. eigenvalues --    0.97164   0.97391   0.98449   0.99695   1.01572
  Beta virt. eigenvalues --    1.02680   1.03975   1.05582   1.06468   1.07106
  Beta virt. eigenvalues --    1.07468   1.08498   1.09745   1.10713   1.11717
  Beta virt. eigenvalues --    1.12259   1.13858   1.14678   1.16814   1.17937
  Beta virt. eigenvalues --    1.18737   1.19578   1.20205   1.20513   1.22576
  Beta virt. eigenvalues --    1.23843   1.25126   1.26682   1.28248   1.28609
  Beta virt. eigenvalues --    1.28906   1.29798   1.30346   1.31492   1.32143
  Beta virt. eigenvalues --    1.33915   1.35083   1.35874   1.36938   1.38241
  Beta virt. eigenvalues --    1.40012   1.42270   1.43444   1.46035   1.46610
  Beta virt. eigenvalues --    1.48687   1.51046   1.51235   1.52495   1.53706
  Beta virt. eigenvalues --    1.54123   1.55422   1.56798   1.57099   1.58516
  Beta virt. eigenvalues --    1.59014   1.59769   1.60143   1.61778   1.61854
  Beta virt. eigenvalues --    1.63229   1.63666   1.65115   1.66091   1.66739
  Beta virt. eigenvalues --    1.67303   1.67916   1.68560   1.69109   1.69686
  Beta virt. eigenvalues --    1.70430   1.71839   1.72391   1.73220   1.74280
  Beta virt. eigenvalues --    1.74652   1.75318   1.75793   1.76099   1.77882
  Beta virt. eigenvalues --    1.78033   1.79353   1.80897   1.81140   1.81881
  Beta virt. eigenvalues --    1.82724   1.84243   1.85140   1.86618   1.86966
  Beta virt. eigenvalues --    1.88946   1.89403   1.89575   1.90208   1.91551
  Beta virt. eigenvalues --    1.92342   1.92693   1.94098   1.95723   1.96444
  Beta virt. eigenvalues --    1.96857   1.97916   1.99177   2.00908   2.01815
  Beta virt. eigenvalues --    2.02520   2.02879   2.05726   2.06516   2.07326
  Beta virt. eigenvalues --    2.08380   2.09454   2.10786   2.12122   2.13879
  Beta virt. eigenvalues --    2.14517   2.15862   2.17010   2.17993   2.19704
  Beta virt. eigenvalues --    2.20653   2.21489   2.22903   2.23481   2.25146
  Beta virt. eigenvalues --    2.25419   2.27766   2.28225   2.28585   2.29497
  Beta virt. eigenvalues --    2.32832   2.33350   2.34443   2.35643   2.37563
  Beta virt. eigenvalues --    2.39409   2.42122   2.42504   2.45696   2.48391
  Beta virt. eigenvalues --    2.48754   2.49504   2.50410   2.52729   2.53486
  Beta virt. eigenvalues --    2.55384   2.58227   2.59207   2.59887   2.60324
  Beta virt. eigenvalues --    2.63309   2.63603   2.64182   2.64507   2.64874
  Beta virt. eigenvalues --    2.65418   2.65958   2.67179   2.67752   2.68297
  Beta virt. eigenvalues --    2.69592   2.71272   2.72372   2.73116   2.73686
  Beta virt. eigenvalues --    2.74240   2.75417   2.76130   2.76584   2.77983
  Beta virt. eigenvalues --    2.78774   2.80876   2.81849   2.83474   2.84508
  Beta virt. eigenvalues --    2.85100   2.87523   2.87816   2.88625   2.89044
  Beta virt. eigenvalues --    2.89575   2.91306   2.93355   2.94331   2.96270
  Beta virt. eigenvalues --    2.97755   2.98071   2.99857   3.00428   3.02342
  Beta virt. eigenvalues --    3.03129   3.05651   3.06498   3.07253   3.08665
  Beta virt. eigenvalues --    3.10710   3.11951   3.12915   3.14665   3.16152
  Beta virt. eigenvalues --    3.16765   3.17779   3.19227   3.20046   3.21795
  Beta virt. eigenvalues --    3.25003   3.26866   3.29452   3.31723   3.32935
  Beta virt. eigenvalues --    3.32979   3.35181   3.35980   3.40065   3.40990
  Beta virt. eigenvalues --    3.43233   3.45795   3.48359   3.48793   3.58743
  Beta virt. eigenvalues --    3.60147   3.66079   3.71495   3.72538   3.75226
  Beta virt. eigenvalues --    3.79169   3.84241   3.93154   3.94603   3.94873
  Beta virt. eigenvalues --    3.94985   3.97819   3.98564   3.99127   3.99405
  Beta virt. eigenvalues --    4.00365   4.02595   4.03472   4.04904   4.05878
  Beta virt. eigenvalues --    4.06669   4.08717   4.11023   4.11160   4.17038
  Beta virt. eigenvalues --    4.17901   4.22804   4.24929   4.26086   4.28995
  Beta virt. eigenvalues --    4.37976   4.39734   4.41961   4.45860   4.47212
  Beta virt. eigenvalues --    4.48087   4.53592   4.88821   4.90726   4.98150
  Beta virt. eigenvalues --    4.99118   5.17917   5.19251   5.27425   5.28467
  Beta virt. eigenvalues --    5.45355   5.47360   5.58985   5.61266   5.83824
  Beta virt. eigenvalues --    5.85331   6.11902   6.14589   7.63560   7.65399
  Beta virt. eigenvalues --    7.69455   7.79436   7.89846  10.06142  10.17691
  Beta virt. eigenvalues --   10.19684  10.34620  24.20101  24.20623  24.24280
  Beta virt. eigenvalues --   24.24991  24.27933  24.29086  24.40527  24.42143
  Beta virt. eigenvalues --   24.42476  24.43283  26.31796  26.49674  26.76920
  Beta virt. eigenvalues --   33.01417  36.10382  36.11356  43.75478  43.76858
  Beta virt. eigenvalues --   43.88519  50.49107  50.50446  50.61262  50.61808
  Beta virt. eigenvalues --  185.52823 217.10632 982.31150
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C   24.072550 -12.179332   0.380147   0.129004  -0.042237  -0.062551
     2  C  -12.179332  16.568698  -0.846713  -0.186656   0.038334   0.139890
     3  C    0.380147  -0.846713   6.241114   0.388609   0.400357   0.359430
     4  H    0.129004  -0.186656   0.388609   0.562557  -0.026212  -0.052970
     5  H   -0.042237   0.038334   0.400357  -0.026212   0.508516  -0.021703
     6  H   -0.062551   0.139890   0.359430  -0.052970  -0.021703   0.534550
     7  C    2.574115  -3.009632  -0.099328   0.051177  -0.052249  -0.053832
     8  H    0.167651  -0.140676  -0.016680   0.003207   0.006021  -0.005991
     9  H   -0.160407   0.175153  -0.003624  -0.005111  -0.001750   0.011603
    10  H    0.042087  -0.153181  -0.000707   0.001666  -0.006778   0.002599
    11  C   -4.190258   2.069002   0.174802   0.007077   0.017016  -0.028982
    12  O    0.055352  -0.047833   0.004489  -0.002504  -0.000497   0.003699
    13  N   -3.274203   1.707601   0.057233  -0.010308   0.005986  -0.007321
    14  H    0.005905  -0.043359   0.003355   0.002052  -0.000583  -0.001595
    15  H   -0.009609   0.035043  -0.032940  -0.001319   0.001099   0.002143
    16  Cu  -1.696935   1.004144  -0.223770  -0.006895   0.000196   0.000317
    17  H    0.001746  -0.001555  -0.000145   0.000003   0.000013  -0.000013
    18  H    0.000188   0.000139   0.000021   0.000000   0.000001   0.000001
    19  H    0.000104  -0.000151  -0.000013   0.000000  -0.000001  -0.000001
    20  C    0.003356  -0.002526  -0.000173   0.000001  -0.000001   0.000000
    21  C   -0.030579   0.002858  -0.002338   0.000134   0.000002  -0.000167
    22  H    0.002657  -0.001169   0.000061   0.000007  -0.000001  -0.000005
    23  C   -0.017377   0.017463   0.001110  -0.000012   0.000088   0.000006
    24  H    0.007382  -0.012241   0.000145  -0.000076  -0.000174   0.000108
    25  O    0.000306  -0.000220   0.000030   0.000000   0.000000   0.000002
    26  C    0.290877  -0.098809   0.010058  -0.000207  -0.000162   0.000276
    27  H   -0.000169   0.000065  -0.000005   0.000000   0.000000   0.000000
    28  N    0.046533  -0.030015  -0.007491   0.000164  -0.000330  -0.000063
    29  C   -0.090986   0.014427  -0.017354  -0.000108  -0.000255   0.000150
    30  O   -0.001997   0.003376  -0.002477  -0.000060  -0.000039   0.000010
    31  H    0.000160  -0.000338  -0.000056   0.000000  -0.000004   0.000010
    32  H   -0.000686   0.000444   0.000031   0.000004   0.000004  -0.000005
    33  Cl   0.247416  -0.052996   0.010203   0.000110  -0.000026   0.000331
    34  H   -0.549434   0.960511  -0.025053  -0.022909  -0.014195   0.013115
    35  H    1.256023  -0.527513  -0.042321   0.004948   0.002224   0.001790
    36  O   -0.013038   0.077414   0.000911  -0.007511   0.002406   0.001272
    37  H   -0.163810   0.033879   0.058625  -0.003397   0.003175  -0.006362
    38  H   -0.002213  -0.001976  -0.000440  -0.000008  -0.000030  -0.000027
    39  H   -0.073051   0.056013   0.003558  -0.000017  -0.000125   0.000027
    40  H    0.039687  -0.015624   0.001682   0.000099  -0.000106  -0.000009
               7          8          9         10         11         12
     1  C    2.574115   0.167651  -0.160407   0.042087  -4.190258   0.055352
     2  C   -3.009632  -0.140676   0.175153  -0.153181   2.069002  -0.047833
     3  C   -0.099328  -0.016680  -0.003624  -0.000707   0.174802   0.004489
     4  H    0.051177   0.003207  -0.005111   0.001666   0.007077  -0.002504
     5  H   -0.052249   0.006021  -0.001750  -0.006778   0.017016  -0.000497
     6  H   -0.053832  -0.005991   0.011603   0.002599  -0.028982   0.003699
     7  C    7.174311   0.364929   0.315365   0.479590  -0.537053   0.020768
     8  H    0.364929   0.640615  -0.079929  -0.020612  -0.010975   0.000385
     9  H    0.315365  -0.079929   0.543215  -0.024678  -0.034064   0.002018
    10  H    0.479590  -0.020612  -0.024678   0.483426  -0.005411   0.000146
    11  C   -0.537053  -0.010975  -0.034064  -0.005411   7.768618   0.245318
    12  O    0.020768   0.000385   0.002018   0.000146   0.245318   7.810697
    13  N   -0.261743   0.006354  -0.006041   0.008007   0.940290  -0.062434
    14  H    0.021871   0.007355  -0.001119  -0.000007   0.024269  -0.006318
    15  H    0.001699  -0.004252   0.003883  -0.000833  -0.049884  -0.004085
    16  Cu  -0.196085  -0.016818   0.023497  -0.004911  -0.524277   0.331034
    17  H   -0.000731   0.002684   0.000079  -0.000298   0.001193   0.000101
    18  H   -0.000053  -0.000048  -0.000005   0.000007   0.000441   0.000034
    19  H    0.000009   0.000197   0.000006  -0.000008  -0.000540  -0.000055
    20  C    0.001137   0.004834  -0.000130   0.000091  -0.007534  -0.001218
    21  C    0.001967   0.012192  -0.002547   0.001268  -0.033752  -0.000318
    22  H   -0.000937   0.002258   0.000135  -0.000168   0.001452  -0.000094
    23  C   -0.010456  -0.009928   0.000171  -0.000696   0.019521   0.002356
    24  H    0.014743  -0.010591   0.000621   0.001370  -0.005162  -0.000276
    25  O    0.000898  -0.000233  -0.000453   0.000074   0.001477   0.000470
    26  C   -0.026121   0.005204   0.011036  -0.004507   0.122717   0.004353
    27  H   -0.000007  -0.000118   0.000017   0.000003  -0.000069  -0.000022
    28  N    0.027200  -0.002188   0.000895   0.003276  -0.170161   0.001059
    29  C    0.049891   0.002253  -0.003804   0.002380  -0.246094  -0.041799
    30  O    0.001725  -0.000209   0.000740   0.000139  -0.036298   0.000489
    31  H    0.000725  -0.000188  -0.000095   0.000038  -0.001231   0.000018
    32  H   -0.000221   0.000323  -0.000074   0.000080   0.000027   0.000078
    33  Cl   0.005700   0.006166   0.000027  -0.000011   0.101246  -0.030951
    34  H   -0.224506  -0.040596   0.025573  -0.007186   0.032294   0.000587
    35  H    0.111856   0.009996  -0.009011  -0.000473  -0.314310   0.000512
    36  O   -0.032756  -0.002875   0.002663   0.000169   0.271556  -0.082759
    37  H   -0.020885  -0.001422   0.003476  -0.001288   0.116651   0.001711
    38  H   -0.000446  -0.001462   0.000285  -0.000133  -0.001225  -0.000685
    39  H   -0.015932  -0.016198   0.002359   0.001225   0.024234   0.001847
    40  H    0.003251   0.003079  -0.000280   0.000355  -0.001232   0.000792
              13         14         15         16         17         18
     1  C   -3.274203   0.005905  -0.009609  -1.696935   0.001746   0.000188
     2  C    1.707601  -0.043359   0.035043   1.004144  -0.001555   0.000139
     3  C    0.057233   0.003355  -0.032940  -0.223770  -0.000145   0.000021
     4  H   -0.010308   0.002052  -0.001319  -0.006895   0.000003   0.000000
     5  H    0.005986  -0.000583   0.001099   0.000196   0.000013   0.000001
     6  H   -0.007321  -0.001595   0.002143   0.000317  -0.000013   0.000001
     7  C   -0.261743   0.021871   0.001699  -0.196085  -0.000731  -0.000053
     8  H    0.006354   0.007355  -0.004252  -0.016818   0.002684  -0.000048
     9  H   -0.006041  -0.001119   0.003883   0.023497   0.000079  -0.000005
    10  H    0.008007  -0.000007  -0.000833  -0.004911  -0.000298   0.000007
    11  C    0.940290   0.024269  -0.049884  -0.524277   0.001193   0.000441
    12  O   -0.062434  -0.006318  -0.004085   0.331034   0.000101   0.000034
    13  N    7.518283   0.365769   0.293282  -0.068923  -0.000682   0.000597
    14  H    0.365769   0.379661  -0.040536  -0.008177  -0.000049   0.000194
    15  H    0.293282  -0.040536   0.409580   0.084457   0.001365  -0.000223
    16  Cu  -0.068923  -0.008177   0.084457  31.796243   0.032869   0.004619
    17  H   -0.000682  -0.000049   0.001365   0.032869   0.531742  -0.010421
    18  H    0.000597   0.000194  -0.000223   0.004619  -0.010421   0.560637
    19  H   -0.000504  -0.000102   0.000125  -0.015739   0.010431  -0.049471
    20  C   -0.005112  -0.000714   0.001794  -0.180478  -0.049016   0.383699
    21  C   -0.017014  -0.001562  -0.003553   0.249233   0.543566   0.001623
    22  H    0.000726   0.000130  -0.000021   0.014035   0.010615  -0.000485
    23  C    0.014103  -0.000110  -0.003134   0.159657  -0.048280  -0.003341
    24  H   -0.004797  -0.000496   0.002160  -0.033297  -0.015774  -0.005876
    25  O    0.001383   0.000054  -0.000013  -0.000307   0.001211   0.002010
    26  C    0.039588   0.023600   0.004505  -0.194264  -0.078300  -0.017325
    27  H   -0.000103   0.000031  -0.000035  -0.000390  -0.011993  -0.014383
    28  N   -0.149718  -0.019587   0.018503  -0.214492  -0.048563  -0.008468
    29  C   -0.146015  -0.009778   0.014205  -0.752134  -0.068195   0.015591
    30  O   -0.013600  -0.001506   0.000346   0.274727  -0.000355  -0.000242
    31  H   -0.000156   0.000165  -0.000120   0.003280  -0.001847   0.000920
    32  H    0.000723  -0.000056  -0.000056   0.003878  -0.000029   0.000778
    33  Cl   0.075860   0.027827  -0.012197  -1.101196  -0.002681  -0.000714
    34  H    0.036036  -0.002189  -0.004208   0.053148  -0.000112   0.000001
    35  H   -0.222169  -0.011633   0.015348  -0.009862   0.000029  -0.000010
    36  O    0.005311  -0.003448   0.000477   0.003515  -0.000001  -0.000002
    37  H    0.033051   0.005118  -0.001237  -0.050628   0.000017   0.000001
    38  H   -0.006681  -0.000449   0.001433   0.008885  -0.002376  -0.016116
    39  H    0.031462   0.003035  -0.013833  -0.029380  -0.014746   0.002804
    40  H    0.009965   0.003378  -0.008154  -0.028056   0.001642  -0.000131
              19         20         21         22         23         24
     1  C    0.000104   0.003356  -0.030579   0.002657  -0.017377   0.007382
     2  C   -0.000151  -0.002526   0.002858  -0.001169   0.017463  -0.012241
     3  C   -0.000013  -0.000173  -0.002338   0.000061   0.001110   0.000145
     4  H    0.000000   0.000001   0.000134   0.000007  -0.000012  -0.000076
     5  H   -0.000001  -0.000001   0.000002  -0.000001   0.000088  -0.000174
     6  H   -0.000001   0.000000  -0.000167  -0.000005   0.000006   0.000108
     7  C    0.000009   0.001137   0.001967  -0.000937  -0.010456   0.014743
     8  H    0.000197   0.004834   0.012192   0.002258  -0.009928  -0.010591
     9  H    0.000006  -0.000130  -0.002547   0.000135   0.000171   0.000621
    10  H   -0.000008   0.000091   0.001268  -0.000168  -0.000696   0.001370
    11  C   -0.000540  -0.007534  -0.033752   0.001452   0.019521  -0.005162
    12  O   -0.000055  -0.001218  -0.000318  -0.000094   0.002356  -0.000276
    13  N   -0.000504  -0.005112  -0.017014   0.000726   0.014103  -0.004797
    14  H   -0.000102  -0.000714  -0.001562   0.000130  -0.000110  -0.000496
    15  H    0.000125   0.001794  -0.003553  -0.000021  -0.003134   0.002160
    16  Cu  -0.015739  -0.180478   0.249233   0.014035   0.159657  -0.033297
    17  H    0.010431  -0.049016   0.543566   0.010615  -0.048280  -0.015774
    18  H   -0.049471   0.383699   0.001623  -0.000485  -0.003341  -0.005876
    19  H    0.536070   0.389999   0.066005   0.002074  -0.010981  -0.002370
    20  C    0.389999   6.212954  -0.298789  -0.003256  -0.402995   0.022957
    21  C    0.066005  -0.298789   8.690011   0.065681  -0.445487  -0.067212
    22  H    0.002074  -0.003256   0.065681   0.517978   0.376129  -0.059774
    23  C   -0.010981  -0.402995  -0.445487   0.376129   6.110503   0.351499
    24  H   -0.002370   0.022957  -0.067212  -0.059774   0.351499   0.633553
    25  O   -0.009306   0.056645  -0.017899   0.004761  -0.030233   0.001035
    26  C   -0.066085  -0.248750  -4.228443   0.023367   0.604972  -0.032219
    27  H   -0.036835   0.407768  -0.093561   0.003923  -0.005574   0.002533
    28  N    0.010979   0.137806   0.363497  -0.031745  -0.079860   0.034176
    29  C   -0.007912   0.463579   0.837491  -0.076837  -0.407368   0.079140
    30  O    0.000363  -0.009282   0.046787   0.003659  -0.028523  -0.001753
    31  H   -0.001631  -0.008635   0.023281  -0.004177   0.000968   0.001397
    32  H    0.004996   0.007837  -0.041282  -0.017989   0.405652  -0.031786
    33  Cl   0.001860   0.013889  -0.088150   0.000022   0.000418   0.000918
    34  H   -0.000007  -0.000147  -0.001346  -0.000006   0.000752   0.000137
    35  H    0.000022   0.000180   0.000194  -0.000041  -0.000693   0.000337
    36  O    0.000002   0.000002   0.000170  -0.000025   0.000030   0.000002
    37  H   -0.000002  -0.000037  -0.000516   0.000020   0.000134   0.000000
    38  H    0.002983  -0.085151  -0.057596  -0.000478   0.024525   0.009203
    39  H   -0.000358  -0.047449   0.055945  -0.003437   0.037260  -0.007154
    40  H    0.000444   0.005929  -0.008516   0.000382  -0.000100   0.001694
              25         26         27         28         29         30
     1  C    0.000306   0.290877  -0.000169   0.046533  -0.090986  -0.001997
     2  C   -0.000220  -0.098809   0.000065  -0.030015   0.014427   0.003376
     3  C    0.000030   0.010058  -0.000005  -0.007491  -0.017354  -0.002477
     4  H    0.000000  -0.000207   0.000000   0.000164  -0.000108  -0.000060
     5  H    0.000000  -0.000162   0.000000  -0.000330  -0.000255  -0.000039
     6  H    0.000002   0.000276   0.000000  -0.000063   0.000150   0.000010
     7  C    0.000898  -0.026121  -0.000007   0.027200   0.049891   0.001725
     8  H   -0.000233   0.005204  -0.000118  -0.002188   0.002253  -0.000209
     9  H   -0.000453   0.011036   0.000017   0.000895  -0.003804   0.000740
    10  H    0.000074  -0.004507   0.000003   0.003276   0.002380   0.000139
    11  C    0.001477   0.122717  -0.000069  -0.170161  -0.246094  -0.036298
    12  O    0.000470   0.004353  -0.000022   0.001059  -0.041799   0.000489
    13  N    0.001383   0.039588  -0.000103  -0.149718  -0.146015  -0.013600
    14  H    0.000054   0.023600   0.000031  -0.019587  -0.009778  -0.001506
    15  H   -0.000013   0.004505  -0.000035   0.018503   0.014205   0.000346
    16  Cu  -0.000307  -0.194264  -0.000390  -0.214492  -0.752134   0.274727
    17  H    0.001211  -0.078300  -0.011993  -0.048563  -0.068195  -0.000355
    18  H    0.002010  -0.017325  -0.014383  -0.008468   0.015591  -0.000242
    19  H   -0.009306  -0.066085  -0.036835   0.010979  -0.007912   0.000363
    20  C    0.056645  -0.248750   0.407768   0.137806   0.463579  -0.009282
    21  C   -0.017899  -4.228443  -0.093561   0.363497   0.837491   0.046787
    22  H    0.004761   0.023367   0.003923  -0.031745  -0.076837   0.003659
    23  C   -0.030233   0.604972  -0.005574  -0.079860  -0.407368  -0.028523
    24  H    0.001035  -0.032219   0.002533   0.034176   0.079140  -0.001753
    25  O    7.768753   0.012566   0.001192  -0.002798   0.257037  -0.102986
    26  C    0.012566  16.707384   0.059970  -1.661070  -4.681559  -0.102107
    27  H    0.001192   0.059970   0.529975  -0.006817  -0.004076   0.000058
    28  N   -0.002798  -1.661070  -0.006817   7.191267   0.895680  -0.056248
    29  C    0.257037  -4.681559  -0.004076   0.895680   9.108308   0.424101
    30  O   -0.102986  -0.102107   0.000058  -0.056248   0.424101   7.876086
    31  H    0.231315  -0.112671  -0.000655   0.005542   0.092335   0.000754
    32  H    0.001766  -0.044193  -0.003364   0.011613   0.006410  -0.001166
    33  Cl   0.002906   0.196511  -0.000369   0.058927   0.050975  -0.012012
    34  H   -0.000022   0.001326   0.000011  -0.001136   0.002204   0.000421
    35  H   -0.000004  -0.003732  -0.000007   0.007108   0.006075   0.001144
    36  O   -0.000012  -0.002019   0.000000   0.000608   0.001099  -0.000413
    37  H    0.000003   0.002706   0.000000  -0.001983  -0.003393  -0.000707
    38  H   -0.022935   0.576597   0.002042  -0.066236  -0.135295   0.001976
    39  H   -0.002575  -0.009091   0.001552   0.349458  -0.071803  -0.001462
    40  H    0.000331  -0.003201  -0.000648   0.324818  -0.023206  -0.001530
              31         32         33         34         35         36
     1  C    0.000160  -0.000686   0.247416  -0.549434   1.256023  -0.013038
     2  C   -0.000338   0.000444  -0.052996   0.960511  -0.527513   0.077414
     3  C   -0.000056   0.000031   0.010203  -0.025053  -0.042321   0.000911
     4  H    0.000000   0.000004   0.000110  -0.022909   0.004948  -0.007511
     5  H   -0.000004   0.000004  -0.000026  -0.014195   0.002224   0.002406
     6  H    0.000010  -0.000005   0.000331   0.013115   0.001790   0.001272
     7  C    0.000725  -0.000221   0.005700  -0.224506   0.111856  -0.032756
     8  H   -0.000188   0.000323   0.006166  -0.040596   0.009996  -0.002875
     9  H   -0.000095  -0.000074   0.000027   0.025573  -0.009011   0.002663
    10  H    0.000038   0.000080  -0.000011  -0.007186  -0.000473   0.000169
    11  C   -0.001231   0.000027   0.101246   0.032294  -0.314310   0.271556
    12  O    0.000018   0.000078  -0.030951   0.000587   0.000512  -0.082759
    13  N   -0.000156   0.000723   0.075860   0.036036  -0.222169   0.005311
    14  H    0.000165  -0.000056   0.027827  -0.002189  -0.011633  -0.003448
    15  H   -0.000120  -0.000056  -0.012197  -0.004208   0.015348   0.000477
    16  Cu   0.003280   0.003878  -1.101196   0.053148  -0.009862   0.003515
    17  H   -0.001847  -0.000029  -0.002681  -0.000112   0.000029  -0.000001
    18  H    0.000920   0.000778  -0.000714   0.000001  -0.000010  -0.000002
    19  H   -0.001631   0.004996   0.001860  -0.000007   0.000022   0.000002
    20  C   -0.008635   0.007837   0.013889  -0.000147   0.000180   0.000002
    21  C    0.023281  -0.041282  -0.088150  -0.001346   0.000194   0.000170
    22  H   -0.004177  -0.017989   0.000022  -0.000006  -0.000041  -0.000025
    23  C    0.000968   0.405652   0.000418   0.000752  -0.000693   0.000030
    24  H    0.001397  -0.031786   0.000918   0.000137   0.000337   0.000002
    25  O    0.231315   0.001766   0.002906  -0.000022  -0.000004  -0.000012
    26  C   -0.112671  -0.044193   0.196511   0.001326  -0.003732  -0.002019
    27  H   -0.000655  -0.003364  -0.000369   0.000011  -0.000007   0.000000
    28  N    0.005542   0.011613   0.058927  -0.001136   0.007108   0.000608
    29  C    0.092335   0.006410   0.050975   0.002204   0.006075   0.001099
    30  O    0.000754  -0.001166  -0.012012   0.000421   0.001144  -0.000413
    31  H    0.394653   0.000427  -0.001864   0.000015  -0.000004  -0.000048
    32  H    0.000427   0.508304  -0.000024  -0.000049  -0.000014   0.000003
    33  Cl  -0.001864  -0.000024  18.233220  -0.001671   0.000044   0.002023
    34  H    0.000015  -0.000049  -0.001671   0.548583  -0.038353   0.004040
    35  H   -0.000004  -0.000014   0.000044  -0.038353   0.457524   0.007493
    36  O   -0.000048   0.000003   0.002023   0.004040   0.007493   7.669142
    37  H   -0.000011  -0.000005   0.003367   0.003081  -0.030853   0.236110
    38  H    0.003773  -0.006289   0.019246   0.000276  -0.000275   0.000054
    39  H    0.000202  -0.000284   0.004234   0.005270  -0.004332   0.000279
    40  H    0.000020   0.000045   0.038743  -0.000566   0.000019   0.000199
              37         38         39         40
     1  C   -0.163810  -0.002213  -0.073051   0.039687
     2  C    0.033879  -0.001976   0.056013  -0.015624
     3  C    0.058625  -0.000440   0.003558   0.001682
     4  H   -0.003397  -0.000008  -0.000017   0.000099
     5  H    0.003175  -0.000030  -0.000125  -0.000106
     6  H   -0.006362  -0.000027   0.000027  -0.000009
     7  C   -0.020885  -0.000446  -0.015932   0.003251
     8  H   -0.001422  -0.001462  -0.016198   0.003079
     9  H    0.003476   0.000285   0.002359  -0.000280
    10  H   -0.001288  -0.000133   0.001225   0.000355
    11  C    0.116651  -0.001225   0.024234  -0.001232
    12  O    0.001711  -0.000685   0.001847   0.000792
    13  N    0.033051  -0.006681   0.031462   0.009965
    14  H    0.005118  -0.000449   0.003035   0.003378
    15  H   -0.001237   0.001433  -0.013833  -0.008154
    16  Cu  -0.050628   0.008885  -0.029380  -0.028056
    17  H    0.000017  -0.002376  -0.014746   0.001642
    18  H    0.000001  -0.016116   0.002804  -0.000131
    19  H   -0.000002   0.002983  -0.000358   0.000444
    20  C   -0.000037  -0.085151  -0.047449   0.005929
    21  C   -0.000516  -0.057596   0.055945  -0.008516
    22  H    0.000020  -0.000478  -0.003437   0.000382
    23  C    0.000134   0.024525   0.037260  -0.000100
    24  H    0.000000   0.009203  -0.007154   0.001694
    25  O    0.000003  -0.022935  -0.002575   0.000331
    26  C    0.002706   0.576597  -0.009091  -0.003201
    27  H    0.000000   0.002042   0.001552  -0.000648
    28  N   -0.001983  -0.066236   0.349458   0.324818
    29  C   -0.003393  -0.135295  -0.071803  -0.023206
    30  O   -0.000707   0.001976  -0.001462  -0.001530
    31  H   -0.000011   0.003773   0.000202   0.000020
    32  H   -0.000005  -0.006289  -0.000284   0.000045
    33  Cl   0.003367   0.019246   0.004234   0.038743
    34  H    0.003081   0.000276   0.005270  -0.000566
    35  H   -0.030853  -0.000275  -0.004332   0.000019
    36  O    0.236110   0.000054   0.000279   0.000199
    37  H    0.432715   0.000082   0.000270   0.000043
    38  H    0.000082   0.476987   0.003047  -0.011400
    39  H    0.000270   0.003047   0.413660  -0.017715
    40  H    0.000043  -0.011400  -0.017715   0.356405
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.012615   0.003298   0.007145  -0.000042   0.000083  -0.000180
     2  C    0.003298  -0.016207  -0.004170   0.000179   0.000035   0.000050
     3  C    0.007145  -0.004170  -0.003317   0.000077   0.000012  -0.000077
     4  H   -0.000042   0.000179   0.000077  -0.000075   0.000035   0.000002
     5  H    0.000083   0.000035   0.000012   0.000035   0.000014  -0.000007
     6  H   -0.000180   0.000050  -0.000077   0.000002  -0.000007   0.000043
     7  C   -0.005555   0.014550   0.003634   0.000104  -0.000198  -0.000158
     8  H   -0.001883   0.002817   0.000448  -0.000002   0.000014   0.000015
     9  H   -0.000122  -0.000752   0.000241   0.000025  -0.000006  -0.000041
    10  H    0.000291  -0.000086  -0.000040  -0.000007   0.000012   0.000001
    11  C    0.009328  -0.009449  -0.005262  -0.000432   0.000047   0.000559
    12  O    0.008208   0.002304   0.000472   0.000036   0.000014  -0.000081
    13  N   -0.020289  -0.007309  -0.004014  -0.000122  -0.000010   0.000100
    14  H    0.000952  -0.000093  -0.000043  -0.000014  -0.000006   0.000021
    15  H    0.000377   0.001479   0.000638   0.000052  -0.000016   0.000002
    16  Cu  -0.026825   0.016000   0.003722   0.000092   0.000059  -0.000110
    17  H    0.000075   0.000032   0.000005   0.000000   0.000000   0.000000
    18  H   -0.000007  -0.000005   0.000000   0.000000   0.000000   0.000000
    19  H    0.000003   0.000009   0.000001   0.000000   0.000000   0.000000
    20  C   -0.000133   0.000055   0.000004   0.000000   0.000000   0.000000
    21  C   -0.000274   0.000761   0.000066   0.000003   0.000003  -0.000006
    22  H    0.000037  -0.000044  -0.000004   0.000000   0.000000   0.000000
    23  C    0.000294  -0.000374  -0.000026  -0.000001   0.000000   0.000000
    24  H   -0.000050   0.000206   0.000026   0.000001  -0.000001   0.000001
    25  O   -0.000090  -0.000023  -0.000002   0.000000   0.000000   0.000000
    26  C    0.005222  -0.005389  -0.000339  -0.000025  -0.000008   0.000024
    27  H    0.000004   0.000001   0.000000   0.000000   0.000000   0.000000
    28  N    0.005293   0.002922   0.000429   0.000021   0.000008  -0.000015
    29  C   -0.005470   0.004696   0.000400   0.000020   0.000005  -0.000008
    30  O   -0.002813  -0.000537  -0.000072  -0.000004   0.000000   0.000004
    31  H   -0.000103   0.000027  -0.000001   0.000000   0.000000   0.000000
    32  H   -0.000027   0.000002  -0.000001   0.000000   0.000000   0.000000
    33  Cl   0.002494  -0.001421  -0.000129  -0.000002  -0.000003   0.000003
    34  H    0.000945  -0.001173   0.000063   0.000043  -0.000034  -0.000024
    35  H   -0.003460   0.002562   0.000410   0.000005   0.000004  -0.000005
    36  O    0.000376   0.000693   0.000830   0.000063   0.000014  -0.000167
    37  H    0.000960  -0.000885  -0.000943  -0.000018  -0.000046   0.000156
    38  H    0.000432  -0.000159  -0.000013  -0.000001   0.000000   0.000001
    39  H    0.000215  -0.001006  -0.000154  -0.000006   0.000004  -0.000003
    40  H    0.000138  -0.000129  -0.000004   0.000001   0.000000  -0.000001
               7          8          9         10         11         12
     1  C   -0.005555  -0.001883  -0.000122   0.000291   0.009328   0.008208
     2  C    0.014550   0.002817  -0.000752  -0.000086  -0.009449   0.002304
     3  C    0.003634   0.000448   0.000241  -0.000040  -0.005262   0.000472
     4  H    0.000104  -0.000002   0.000025  -0.000007  -0.000432   0.000036
     5  H   -0.000198   0.000014  -0.000006   0.000012   0.000047   0.000014
     6  H   -0.000158   0.000015  -0.000041   0.000001   0.000559  -0.000081
     7  C   -0.016138  -0.001902   0.000977  -0.000158   0.007201  -0.002345
     8  H   -0.001902  -0.000355   0.000048  -0.000019   0.001236  -0.000284
     9  H    0.000977   0.000048  -0.000207   0.000204  -0.000476   0.000527
    10  H   -0.000158  -0.000019   0.000204  -0.000318   0.000101  -0.000050
    11  C    0.007201   0.001236  -0.000476   0.000101  -0.019610  -0.007235
    12  O   -0.002345  -0.000284   0.000527  -0.000050  -0.007235   0.075948
    13  N    0.006662   0.001666  -0.000352  -0.000219  -0.002077  -0.020863
    14  H   -0.000503   0.000002   0.000033  -0.000025  -0.000304  -0.000771
    15  H   -0.001595  -0.000474   0.000039   0.000083   0.001332  -0.000074
    16  Cu  -0.004684  -0.001157  -0.000180   0.000141   0.026134  -0.019928
    17  H    0.000001  -0.000021   0.000003   0.000006  -0.000098   0.000021
    18  H    0.000003   0.000003  -0.000001   0.000000   0.000007  -0.000001
    19  H   -0.000004  -0.000010   0.000002   0.000000   0.000007   0.000010
    20  C   -0.000026  -0.000060  -0.000001  -0.000002   0.000259  -0.000024
    21  C   -0.000440  -0.000351   0.000080  -0.000030   0.000452   0.000868
    22  H    0.000022   0.000036  -0.000008   0.000004  -0.000052  -0.000021
    23  C    0.000341   0.000177  -0.000029   0.000020  -0.000504   0.000107
    24  H   -0.000169  -0.000130   0.000005   0.000010   0.000128  -0.000078
    25  O    0.000028   0.000011  -0.000011   0.000001   0.000063  -0.000101
    26  C    0.004652   0.001128  -0.000502   0.000148  -0.006895   0.000064
    27  H    0.000001  -0.000001   0.000000   0.000000  -0.000003   0.000002
    28  N   -0.003131  -0.001052   0.000391  -0.000109   0.001648   0.004063
    29  C   -0.004265  -0.000948   0.000417  -0.000114   0.008795  -0.001712
    30  O    0.000510   0.000117  -0.000163  -0.000017   0.003958  -0.007632
    31  H   -0.000041   0.000003   0.000001  -0.000001   0.000122  -0.000136
    32  H    0.000005  -0.000008   0.000000  -0.000001   0.000018   0.000005
    33  Cl   0.000519   0.000130  -0.000043   0.000012  -0.001441  -0.000164
    34  H    0.000705   0.000161  -0.000088   0.000084  -0.000451   0.000182
    35  H   -0.001086  -0.000168  -0.000049   0.000022   0.003581  -0.000341
    36  O   -0.000481  -0.000040   0.000150  -0.000003  -0.002978   0.000699
    37  H    0.000080   0.000053  -0.000024   0.000017   0.000320  -0.000298
    38  H    0.000089   0.000065   0.000000  -0.000001  -0.000637   0.000064
    39  H    0.000809   0.000337  -0.000025  -0.000041  -0.000574   0.000201
    40  H    0.000025   0.000033  -0.000005   0.000003   0.000036   0.000073
              13         14         15         16         17         18
     1  C   -0.020289   0.000952   0.000377  -0.026825   0.000075  -0.000007
     2  C   -0.007309  -0.000093   0.001479   0.016000   0.000032  -0.000005
     3  C   -0.004014  -0.000043   0.000638   0.003722   0.000005   0.000000
     4  H   -0.000122  -0.000014   0.000052   0.000092   0.000000   0.000000
     5  H   -0.000010  -0.000006  -0.000016   0.000059   0.000000   0.000000
     6  H    0.000100   0.000021   0.000002  -0.000110   0.000000   0.000000
     7  C    0.006662  -0.000503  -0.001595  -0.004684   0.000001   0.000003
     8  H    0.001666   0.000002  -0.000474  -0.001157  -0.000021   0.000003
     9  H   -0.000352   0.000033   0.000039  -0.000180   0.000003  -0.000001
    10  H   -0.000219  -0.000025   0.000083   0.000141   0.000006   0.000000
    11  C   -0.002077  -0.000304   0.001332   0.026134  -0.000098   0.000007
    12  O   -0.020863  -0.000771  -0.000074  -0.019928   0.000021  -0.000001
    13  N    0.124548   0.000334   0.002524  -0.000127  -0.000041  -0.000003
    14  H    0.000334  -0.003224   0.000012  -0.000820  -0.000024   0.000004
    15  H    0.002524   0.000012  -0.003414  -0.003630  -0.000028   0.000002
    16  Cu  -0.000127  -0.000820  -0.003630   0.827550  -0.000929  -0.000060
    17  H   -0.000041  -0.000024  -0.000028  -0.000929  -0.000237   0.000078
    18  H   -0.000003   0.000004   0.000002  -0.000060   0.000078  -0.000052
    19  H    0.000010   0.000000  -0.000004   0.000523   0.000022   0.000017
    20  C    0.000412   0.000034  -0.000028   0.003820  -0.000024   0.000451
    21  C   -0.000600  -0.000030  -0.000116   0.008457   0.003293  -0.001117
    22  H   -0.000033  -0.000001   0.000005  -0.000746  -0.000078  -0.000002
    23  C   -0.000928  -0.000014   0.000134  -0.003261  -0.000956   0.000052
    24  H    0.000421  -0.000002  -0.000095   0.000344  -0.000044   0.000027
    25  O    0.000036   0.000011   0.000012  -0.001196  -0.000051   0.000001
    26  C   -0.006438   0.000420   0.001456  -0.036785  -0.004708   0.000690
    27  H   -0.000004   0.000000   0.000000  -0.000006   0.000003  -0.000038
    28  N   -0.010232  -0.000488  -0.001439  -0.000679   0.001432  -0.000184
    29  C    0.011612  -0.000193  -0.001396   0.027901   0.002282   0.000117
    30  O    0.004267   0.000293   0.000212  -0.024552  -0.000160   0.000029
    31  H    0.000109   0.000000  -0.000005  -0.000182   0.000031   0.000003
    32  H   -0.000002   0.000002   0.000005   0.000309   0.000107  -0.000019
    33  Cl  -0.003401   0.000675   0.000222   0.012589   0.000122  -0.000023
    34  H   -0.000630   0.000032   0.000071   0.000412   0.000002   0.000000
    35  H    0.002657   0.000269  -0.000390  -0.003691   0.000004   0.000000
    36  O   -0.001204  -0.000095  -0.000065   0.000188   0.000000   0.000000
    37  H    0.000096  -0.000043  -0.000030   0.001800  -0.000001   0.000000
    38  H   -0.000920  -0.000063   0.000096  -0.003374  -0.000327   0.000072
    39  H   -0.002424   0.000127   0.000617   0.001347   0.000052  -0.000019
    40  H   -0.000482   0.000075   0.000060   0.000576   0.000126  -0.000030
              19         20         21         22         23         24
     1  C    0.000003  -0.000133  -0.000274   0.000037   0.000294  -0.000050
     2  C    0.000009   0.000055   0.000761  -0.000044  -0.000374   0.000206
     3  C    0.000001   0.000004   0.000066  -0.000004  -0.000026   0.000026
     4  H    0.000000   0.000000   0.000003   0.000000  -0.000001   0.000001
     5  H    0.000000   0.000000   0.000003   0.000000   0.000000  -0.000001
     6  H    0.000000   0.000000  -0.000006   0.000000   0.000000   0.000001
     7  C   -0.000004  -0.000026  -0.000440   0.000022   0.000341  -0.000169
     8  H   -0.000010  -0.000060  -0.000351   0.000036   0.000177  -0.000130
     9  H    0.000002  -0.000001   0.000080  -0.000008  -0.000029   0.000005
    10  H    0.000000  -0.000002  -0.000030   0.000004   0.000020   0.000010
    11  C    0.000007   0.000259   0.000452  -0.000052  -0.000504   0.000128
    12  O    0.000010  -0.000024   0.000868  -0.000021   0.000107  -0.000078
    13  N    0.000010   0.000412  -0.000600  -0.000033  -0.000928   0.000421
    14  H    0.000000   0.000034  -0.000030  -0.000001  -0.000014  -0.000002
    15  H   -0.000004  -0.000028  -0.000116   0.000005   0.000134  -0.000095
    16  Cu   0.000523   0.003820   0.008457  -0.000746  -0.003261   0.000344
    17  H    0.000022  -0.000024   0.003293  -0.000078  -0.000956  -0.000044
    18  H    0.000017   0.000451  -0.001117  -0.000002   0.000052   0.000027
    19  H   -0.000170  -0.001402   0.001521   0.000090   0.000183  -0.000084
    20  C   -0.001402  -0.004438  -0.008411   0.000805   0.005260  -0.000464
    21  C    0.001521  -0.008411   0.021088  -0.000292   0.005097  -0.001389
    22  H    0.000090   0.000805  -0.000292  -0.000164  -0.000533   0.000136
    23  C    0.000183   0.005260   0.005097  -0.000533  -0.007079   0.001213
    24  H   -0.000084  -0.000464  -0.001389   0.000136   0.001213  -0.000383
    25  O   -0.000064   0.000131  -0.001455   0.000023  -0.000154   0.000094
    26  C    0.000242   0.023291  -0.020864  -0.001325  -0.022635   0.005064
    27  H    0.000077  -0.000347   0.000936  -0.000016  -0.000348   0.000004
    28  N   -0.000146  -0.006371   0.005599   0.000371   0.008098  -0.001799
    29  C   -0.000844  -0.015019  -0.005472   0.001704   0.018725  -0.004084
    30  O   -0.000073   0.000403  -0.004148   0.000036  -0.000585   0.000311
    31  H   -0.000009  -0.000050  -0.000446   0.000036   0.000354  -0.000058
    32  H   -0.000039  -0.000611   0.000185   0.000055   0.000369  -0.000001
    33  Cl  -0.000025  -0.000092  -0.001050   0.000041  -0.000097   0.000011
    34  H    0.000001   0.000002   0.000039  -0.000002  -0.000017   0.000005
    35  H   -0.000001  -0.000010  -0.000073   0.000003   0.000024  -0.000007
    36  O    0.000000   0.000000   0.000013   0.000000   0.000001  -0.000005
    37  H    0.000000   0.000002   0.000009  -0.000001  -0.000003  -0.000001
    38  H    0.000190   0.002308   0.000944  -0.000149  -0.001576   0.000180
    39  H    0.000045   0.000786  -0.000011  -0.000032  -0.001665   0.000579
    40  H    0.000011  -0.000031  -0.000141   0.000007  -0.000043   0.000007
              25         26         27         28         29         30
     1  C   -0.000090   0.005222   0.000004   0.005293  -0.005470  -0.002813
     2  C   -0.000023  -0.005389   0.000001   0.002922   0.004696  -0.000537
     3  C   -0.000002  -0.000339   0.000000   0.000429   0.000400  -0.000072
     4  H    0.000000  -0.000025   0.000000   0.000021   0.000020  -0.000004
     5  H    0.000000  -0.000008   0.000000   0.000008   0.000005   0.000000
     6  H    0.000000   0.000024   0.000000  -0.000015  -0.000008   0.000004
     7  C    0.000028   0.004652   0.000001  -0.003131  -0.004265   0.000510
     8  H    0.000011   0.001128  -0.000001  -0.001052  -0.000948   0.000117
     9  H   -0.000011  -0.000502   0.000000   0.000391   0.000417  -0.000163
    10  H    0.000001   0.000148   0.000000  -0.000109  -0.000114  -0.000017
    11  C    0.000063  -0.006895  -0.000003   0.001648   0.008795   0.003958
    12  O   -0.000101   0.000064   0.000002   0.004063  -0.001712  -0.007632
    13  N    0.000036  -0.006438  -0.000004  -0.010232   0.011612   0.004267
    14  H    0.000011   0.000420   0.000000  -0.000488  -0.000193   0.000293
    15  H    0.000012   0.001456   0.000000  -0.001439  -0.001396   0.000212
    16  Cu  -0.001196  -0.036785  -0.000006  -0.000679   0.027901  -0.024552
    17  H   -0.000051  -0.004708   0.000003   0.001432   0.002282  -0.000160
    18  H    0.000001   0.000690  -0.000038  -0.000184   0.000117   0.000029
    19  H   -0.000064   0.000242   0.000077  -0.000146  -0.000844  -0.000073
    20  C    0.000131   0.023291  -0.000347  -0.006371  -0.015019   0.000403
    21  C   -0.001455  -0.020864   0.000936   0.005599  -0.005472  -0.004148
    22  H    0.000023  -0.001325  -0.000016   0.000371   0.001704   0.000036
    23  C   -0.000154  -0.022635  -0.000348   0.008098   0.018725  -0.000585
    24  H    0.000094   0.005064   0.000004  -0.001799  -0.004084   0.000311
    25  O    0.002706  -0.001501  -0.000019  -0.000858   0.002654   0.000349
    26  C   -0.001501  -0.123637  -0.000990   0.020469   0.165796  -0.001054
    27  H   -0.000019  -0.000990   0.000247   0.000119   0.000602  -0.000026
    28  N   -0.000858   0.020469   0.000119   0.116182  -0.046988  -0.018706
    29  C    0.002654   0.165796   0.000602  -0.046988  -0.176523   0.009227
    30  O    0.000349  -0.001054  -0.000026  -0.018706   0.009227   0.073432
    31  H    0.000690   0.004774   0.000012  -0.000646  -0.004796   0.000594
    32  H   -0.000009   0.000030   0.000013  -0.000103  -0.000111  -0.000016
    33  Cl  -0.000091   0.002607   0.000002  -0.002437   0.001529   0.000326
    34  H   -0.000001  -0.000223   0.000000   0.000281   0.000158  -0.000036
    35  H    0.000000   0.000542   0.000000  -0.000429  -0.000502  -0.000012
    36  O    0.000000  -0.000003   0.000000   0.000038  -0.000001  -0.000049
    37  H    0.000000  -0.000049   0.000000   0.000040   0.000074   0.000051
    38  H   -0.000163  -0.010984  -0.000047   0.004796   0.010766  -0.000466
    39  H   -0.000071  -0.006898  -0.000003   0.001835   0.008898  -0.000403
    40  H   -0.000038   0.001710   0.000014  -0.001660  -0.000337  -0.000100
              31         32         33         34         35         36
     1  C   -0.000103  -0.000027   0.002494   0.000945  -0.003460   0.000376
     2  C    0.000027   0.000002  -0.001421  -0.001173   0.002562   0.000693
     3  C   -0.000001  -0.000001  -0.000129   0.000063   0.000410   0.000830
     4  H    0.000000   0.000000  -0.000002   0.000043   0.000005   0.000063
     5  H    0.000000   0.000000  -0.000003  -0.000034   0.000004   0.000014
     6  H    0.000000   0.000000   0.000003  -0.000024  -0.000005  -0.000167
     7  C   -0.000041   0.000005   0.000519   0.000705  -0.001086  -0.000481
     8  H    0.000003  -0.000008   0.000130   0.000161  -0.000168  -0.000040
     9  H    0.000001   0.000000  -0.000043  -0.000088  -0.000049   0.000150
    10  H   -0.000001  -0.000001   0.000012   0.000084   0.000022  -0.000003
    11  C    0.000122   0.000018  -0.001441  -0.000451   0.003581  -0.002978
    12  O   -0.000136   0.000005  -0.000164   0.000182  -0.000341   0.000699
    13  N    0.000109  -0.000002  -0.003401  -0.000630   0.002657  -0.001204
    14  H    0.000000   0.000002   0.000675   0.000032   0.000269  -0.000095
    15  H   -0.000005   0.000005   0.000222   0.000071  -0.000390  -0.000065
    16  Cu  -0.000182   0.000309   0.012589   0.000412  -0.003691   0.000188
    17  H    0.000031   0.000107   0.000122   0.000002   0.000004   0.000000
    18  H    0.000003  -0.000019  -0.000023   0.000000   0.000000   0.000000
    19  H   -0.000009  -0.000039  -0.000025   0.000001  -0.000001   0.000000
    20  C   -0.000050  -0.000611  -0.000092   0.000002  -0.000010   0.000000
    21  C   -0.000446   0.000185  -0.001050   0.000039  -0.000073   0.000013
    22  H    0.000036   0.000055   0.000041  -0.000002   0.000003   0.000000
    23  C    0.000354   0.000369  -0.000097  -0.000017   0.000024   0.000001
    24  H   -0.000058  -0.000001   0.000011   0.000005  -0.000007  -0.000005
    25  O    0.000690  -0.000009  -0.000091  -0.000001   0.000000   0.000000
    26  C    0.004774   0.000030   0.002607  -0.000223   0.000542  -0.000003
    27  H    0.000012   0.000013   0.000002   0.000000   0.000000   0.000000
    28  N   -0.000646  -0.000103  -0.002437   0.000281  -0.000429   0.000038
    29  C   -0.004796  -0.000111   0.001529   0.000158  -0.000502  -0.000001
    30  O    0.000594  -0.000016   0.000326  -0.000036  -0.000012  -0.000049
    31  H   -0.000623   0.000003   0.000047   0.000000  -0.000003  -0.000004
    32  H    0.000003  -0.000114  -0.000023   0.000000  -0.000001   0.000000
    33  Cl   0.000047  -0.000023  -0.010236  -0.000055   0.000191  -0.000076
    34  H    0.000000   0.000000  -0.000055  -0.000363   0.000126   0.000069
    35  H   -0.000003  -0.000001   0.000191   0.000126   0.000280  -0.000427
    36  O   -0.000004   0.000000  -0.000076   0.000069  -0.000427   0.002936
    37  H    0.000000   0.000000  -0.000052  -0.000060   0.000663  -0.001211
    38  H    0.000164   0.000093   0.000589  -0.000007   0.000051   0.000000
    39  H    0.000086  -0.000036  -0.000294  -0.000048   0.000081   0.000021
    40  H   -0.000013  -0.000025  -0.000439  -0.000003  -0.000014   0.000002
              37         38         39         40
     1  C    0.000960   0.000432   0.000215   0.000138
     2  C   -0.000885  -0.000159  -0.001006  -0.000129
     3  C   -0.000943  -0.000013  -0.000154  -0.000004
     4  H   -0.000018  -0.000001  -0.000006   0.000001
     5  H   -0.000046   0.000000   0.000004   0.000000
     6  H    0.000156   0.000001  -0.000003  -0.000001
     7  C    0.000080   0.000089   0.000809   0.000025
     8  H    0.000053   0.000065   0.000337   0.000033
     9  H   -0.000024   0.000000  -0.000025  -0.000005
    10  H    0.000017  -0.000001  -0.000041   0.000003
    11  C    0.000320  -0.000637  -0.000574   0.000036
    12  O   -0.000298   0.000064   0.000201   0.000073
    13  N    0.000096  -0.000920  -0.002424  -0.000482
    14  H   -0.000043  -0.000063   0.000127   0.000075
    15  H   -0.000030   0.000096   0.000617   0.000060
    16  Cu   0.001800  -0.003374   0.001347   0.000576
    17  H   -0.000001  -0.000327   0.000052   0.000126
    18  H    0.000000   0.000072  -0.000019  -0.000030
    19  H    0.000000   0.000190   0.000045   0.000011
    20  C    0.000002   0.002308   0.000786  -0.000031
    21  C    0.000009   0.000944  -0.000011  -0.000141
    22  H   -0.000001  -0.000149  -0.000032   0.000007
    23  C   -0.000003  -0.001576  -0.001665  -0.000043
    24  H   -0.000001   0.000180   0.000579   0.000007
    25  O    0.000000  -0.000163  -0.000071  -0.000038
    26  C   -0.000049  -0.010984  -0.006898   0.001710
    27  H    0.000000  -0.000047  -0.000003   0.000014
    28  N    0.000040   0.004796   0.001835  -0.001660
    29  C    0.000074   0.010766   0.008898  -0.000337
    30  O    0.000051  -0.000466  -0.000403  -0.000100
    31  H    0.000000   0.000164   0.000086  -0.000013
    32  H    0.000000   0.000093  -0.000036  -0.000025
    33  Cl  -0.000052   0.000589  -0.000294  -0.000439
    34  H   -0.000060  -0.000007  -0.000048  -0.000003
    35  H    0.000663   0.000051   0.000081  -0.000014
    36  O   -0.001211   0.000000   0.000021   0.000002
    37  H    0.000449  -0.000007   0.000005   0.000002
    38  H   -0.000007  -0.002213  -0.000692   0.000116
    39  H    0.000005  -0.000692  -0.003651   0.000281
    40  H    0.000002   0.000116   0.000281  -0.002925
 Mulliken charges and spin densities:
               1          2
     1  C   -0.764373  -0.008538
     2  C    0.448064   0.003466
     3  C   -0.774346   0.000010
     4  H    0.175460   0.000005
     5  H    0.182020   0.000029
     6  H    0.170264   0.000100
     7  C   -0.679953  -0.001959
     8  H    0.136284  -0.000363
     9  H    0.210307   0.000058
    10  H    0.203890  -0.000083
    11  C    0.259314   0.006857
    12  O   -0.206463   0.031730
    13  N    0.105916   0.072730
    14  H    0.279602  -0.003463
    15  H    0.298795  -0.003367
    16  Cu   0.309279   0.799042
    17  H    0.216855  -0.000030
    18  H    0.153009  -0.000007
    19  H    0.175402   0.000089
    20  C   -0.763063   0.000477
    21  C    0.478723   0.002696
    22  H    0.170575  -0.000095
    23  C   -0.622172  -0.000380
    24  H    0.125921  -0.000069
    25  O   -0.156228   0.000910
    26  C   -1.082776  -0.012921
    27  H    0.170061   0.000188
    28  N    0.069860   0.076560
    29  C    0.464639   0.007595
    30  O   -0.261928   0.032495
    31  H    0.373735  -0.000060
    32  H    0.194151   0.000052
    33  Cl  -0.797331   0.000518
    34  H    0.246308   0.000166
    35  H    0.332742   0.000806
    36  O   -0.142042  -0.000714
    37  H    0.352301   0.001106
    38  H    0.288531  -0.000780
    39  H    0.331199  -0.001731
    40  H    0.327468  -0.003124
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C   -0.431631  -0.007732
     2  C    0.694371   0.003632
     3  C   -0.246602   0.000145
     7  C   -0.129472  -0.002347
    11  C    0.259314   0.006857
    12  O   -0.206463   0.031730
    13  N    0.684313   0.065900
    16  Cu   0.309279   0.799042
    20  C   -0.264592   0.000746
    21  C    0.695578   0.002666
    23  C   -0.131525  -0.000492
    25  O    0.217507   0.000850
    26  C   -0.794245  -0.013701
    28  N    0.728527   0.071705
    29  C    0.464639   0.007595
    30  O   -0.261928   0.032495
    33  Cl  -0.797331   0.000518
    36  O    0.210259   0.000392
 APT charges:
               1
     1  C    0.185530
     2  C    0.212455
     3  C    0.019233
     4  H   -0.011622
     5  H    0.005439
     6  H   -0.009597
     7  C    0.016367
     8  H   -0.013974
     9  H   -0.008481
    10  H    0.003329
    11  C    1.611910
    12  O   -1.197900
    13  N   -0.722877
    14  H    0.263604
    15  H    0.241607
    16  Cu   1.936449
    17  H   -0.055100
    18  H   -0.023343
    19  H    0.011752
    20  C    0.047115
    21  C    0.189859
    22  H   -0.003918
    23  C    0.021618
    24  H   -0.028285
    25  O   -0.962026
    26  C    0.226237
    27  H   -0.019288
    28  N   -0.720313
    29  C    1.596521
    30  O   -1.211125
    31  H    0.433700
    32  H   -0.004006
    33  Cl  -1.010670
    34  H   -0.047214
    35  H    0.000713
    36  O   -0.968305
    37  H    0.456377
    38  H    0.037898
    39  H    0.244162
    40  H    0.256167
 Sum of APT charges =   1.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  C    0.186243
     2  C    0.165241
     3  C    0.003453
     7  C   -0.002759
    11  C    1.611910
    12  O   -1.197900
    13  N   -0.217666
    16  Cu   1.936449
    20  C    0.016236
    21  C    0.134759
    23  C   -0.014591
    25  O   -0.528326
    26  C    0.264135
    28  N   -0.219984
    29  C    1.596521
    30  O   -1.211125
    33  Cl  -1.010670
    36  O   -0.511927
 Electronic spatial extent (au):  <R**2>=           6804.3355
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -3.9577    Y=             12.2204    Z=             -4.1365  Tot=             13.4949
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -49.2640   YY=           -140.8985   ZZ=           -107.6679
   XY=              0.5077   XZ=             11.1450   YZ=             -9.6080
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             50.0128   YY=            -41.6217   ZZ=             -8.3911
   XY=              0.5077   XZ=             11.1450   YZ=             -9.6080
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -150.2834  YYY=             88.4049  ZZZ=              3.6408  XYY=            -14.7761
  XXY=             15.9245  XXZ=             -8.5671  XZZ=             26.9501  YZZ=              3.5789
  YYZ=             17.0577  XYZ=            -15.0610
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -5115.2587 YYYY=          -2001.0508 ZZZZ=           -648.6344 XXXY=             45.5642
 XXXZ=              5.9464 YYYX=              5.0949 YYYZ=           -103.5511 ZZZX=            141.0286
 ZZZY=            -43.4958 XXYY=          -1227.3228 XXZZ=          -1056.0992 YYZZ=           -446.4322
 XXYZ=            -35.6406 YYXZ=             22.9286 ZZXY=            -25.0222
 N-N= 2.170743266052D+03 E-N=-1.121531662343D+04  KE= 2.900669781793D+03
  Exact polarizability: 246.142  -0.707 205.396   0.052  -2.280 198.585
 Approx polarizability: 205.418  -0.507 181.091   0.539  -2.350 183.253
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)             -0.00214      -2.40925      -0.85968      -0.80364
     2  C(13)             -0.00009      -0.09568      -0.03414      -0.03191
     3  C(13)              0.00037       0.41973       0.14977       0.14001
     4  H(1)               0.00002       0.09358       0.03339       0.03122
     5  H(1)               0.00002       0.07181       0.02562       0.02395
     6  H(1)               0.00000       0.00533       0.00190       0.00178
     7  C(13)             -0.00010      -0.11286      -0.04027      -0.03765
     8  H(1)              -0.00001      -0.03740      -0.01335      -0.01248
     9  H(1)               0.00000       0.00474       0.00169       0.00158
    10  H(1)              -0.00002      -0.07281      -0.02598      -0.02429
    11  C(13)             -0.00234      -2.63394      -0.93986      -0.87859
    12  O(17)              0.05436     -32.95114     -11.75779     -10.99132
    13  N(14)              0.06852      22.13971       7.90000       7.38501
    14  H(1)              -0.00143      -6.37013      -2.27302      -2.12485
    15  H(1)              -0.00117      -5.23345      -1.86742      -1.74569
    16  Cu(63)            -0.28420    -337.09192    -120.28278    -112.44176
    17  H(1)               0.00020       0.90450       0.32275       0.30171
    18  H(1)               0.00000       0.01460       0.00521       0.00487
    19  H(1)               0.00000      -0.01971      -0.00703      -0.00657
    20  C(13)              0.00063       0.70602       0.25192       0.23550
    21  C(13)              0.00112       1.25478       0.44774       0.41855
    22  H(1)               0.00000      -0.02076      -0.00741      -0.00692
    23  C(13)             -0.00003      -0.03664      -0.01308      -0.01222
    24  H(1)              -0.00001      -0.02753      -0.00982      -0.00918
    25  O(17)             -0.00004       0.02522       0.00900       0.00841
    26  C(13)             -0.00228      -2.56251      -0.91437      -0.85476
    27  H(1)               0.00004       0.19076       0.06807       0.06363
    28  N(14)              0.06953      22.46694       8.01676       7.49416
    29  C(13)             -0.00247      -2.78155      -0.99252      -0.92782
    30  O(17)              0.05197     -31.50322     -11.24113     -10.50834
    31  H(1)               0.00000      -0.01952      -0.00697      -0.00651
    32  H(1)               0.00001       0.04073       0.01453       0.01359
    33  Cl(35)            -0.00303      -1.32718      -0.47357      -0.44270
    34  H(1)               0.00011       0.48471       0.17296       0.16168
    35  H(1)               0.00061       2.72625       0.97279       0.90938
    36  O(17)              0.00519      -3.14701      -1.12293      -1.04973
    37  H(1)               0.00042       1.85650       0.66245       0.61926
    38  H(1)              -0.00002      -0.08944      -0.03192      -0.02984
    39  H(1)              -0.00113      -5.06895      -1.80873      -1.69082
    40  H(1)              -0.00148      -6.62684      -2.36462      -2.21048
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom        0.010231     -0.006902     -0.003329
     2   Atom        0.002345     -0.000543     -0.001801
     3   Atom        0.001540     -0.000465     -0.001075
     4   Atom        0.001548     -0.000681     -0.000867
     5   Atom        0.000748     -0.000063     -0.000685
     6   Atom        0.001303     -0.000522     -0.000781
     7   Atom       -0.000062      0.002374     -0.002313
     8   Atom       -0.002000      0.005760     -0.003759
     9   Atom       -0.000034      0.001573     -0.001539
    10   Atom       -0.000134      0.001349     -0.001215
    11   Atom        0.012329     -0.014617      0.002288
    12   Atom        0.044210     -0.077564      0.033354
    13   Atom        0.065875     -0.075250      0.009375
    14   Atom       -0.001231     -0.005652      0.006883
    15   Atom       -0.003016      0.000414      0.002602
    16   Atom        2.025763     -3.445553      1.419790
    17   Atom        0.002024     -0.000983     -0.001041
    18   Atom        0.001706     -0.000861     -0.000845
    19   Atom        0.001573     -0.000845     -0.000728
    20   Atom        0.002560     -0.001225     -0.001335
    21   Atom        0.003650     -0.001545     -0.002105
    22   Atom        0.000821      0.000095     -0.000915
    23   Atom        0.000912      0.000534     -0.001446
    24   Atom       -0.000115      0.002024     -0.001908
    25   Atom        0.016100     -0.011024     -0.005076
    26   Atom        0.010207     -0.006977     -0.003230
    27   Atom        0.001058     -0.000434     -0.000624
    28   Atom        0.068960     -0.035464     -0.033495
    29   Atom        0.011914     -0.013980      0.002066
    30   Atom        0.013886     -0.082317      0.068432
    31   Atom        0.001330     -0.002388      0.001058
    32   Atom        0.000492      0.000347     -0.000839
    33   Atom       -0.004467      0.009778     -0.005311
    34   Atom        0.001279      0.000071     -0.001350
    35   Atom        0.005340     -0.003243     -0.002097
    36   Atom        0.008404     -0.006588     -0.001815
    37   Atom        0.002618     -0.001580     -0.001038
    38   Atom        0.007088     -0.003478     -0.003610
    39   Atom       -0.003447      0.012571     -0.009124
    40   Atom       -0.001724     -0.010711      0.012435
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.002133     -0.001232     -0.001898
     2   Atom       -0.003340      0.000184     -0.000066
     3   Atom       -0.001390     -0.000253      0.000197
     4   Atom       -0.000662      0.000115     -0.000037
     5   Atom       -0.000961     -0.000019      0.000004
     6   Atom       -0.001060     -0.000630      0.000279
     7   Atom       -0.003460     -0.000356      0.000631
     8   Atom       -0.003958      0.000190     -0.000086
     9   Atom       -0.003157     -0.001515      0.001981
    10   Atom       -0.001680     -0.000124      0.000226
    11   Atom       -0.001069     -0.001330     -0.003350
    12   Atom        0.022186     -0.132254     -0.014932
    13   Atom       -0.027755      0.115603     -0.022067
    14   Atom        0.002476      0.014222      0.008773
    15   Atom       -0.003793      0.008376     -0.013416
    16   Atom        0.847334      0.093784     -1.927887
    17   Atom        0.002074     -0.001501     -0.000974
    18   Atom        0.000024     -0.000376      0.000011
    19   Atom        0.000431      0.000415      0.000000
    20   Atom        0.000398      0.000002     -0.000026
    21   Atom        0.003274      0.000668      0.000357
    22   Atom        0.001788      0.000858      0.000719
    23   Atom        0.002170      0.000297      0.000304
    24   Atom        0.002780      0.000171      0.000366
    25   Atom       -0.004430      0.001870     -0.001136
    26   Atom        0.002831      0.001291     -0.001106
    27   Atom        0.000568     -0.000136     -0.000078
    28   Atom        0.088652     -0.088621     -0.050737
    29   Atom        0.001994      0.003110      0.000169
    30   Atom       -0.001843      0.135352      0.001725
    31   Atom       -0.000158      0.003125     -0.000513
    32   Atom        0.001257      0.000044      0.000052
    33   Atom       -0.000473     -0.000235      0.006114
    34   Atom       -0.002561      0.001271     -0.000986
    35   Atom        0.000486      0.001755      0.000084
    36   Atom        0.002703     -0.002779     -0.001930
    37   Atom        0.000129     -0.001192     -0.000138
    38   Atom       -0.002051     -0.002037      0.000001
    39   Atom        0.007728     -0.006302     -0.008293
    40   Atom        0.004183     -0.012915      0.000152
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.0080    -1.080    -0.385    -0.360  0.1328  0.9071  0.3994
     1 C(13)  Bbb    -0.0025    -0.337    -0.120    -0.113  0.0205 -0.4054  0.9139
              Bcc     0.0106     1.418     0.506     0.473  0.9909 -0.1131 -0.0724
 
              Baa    -0.0027    -0.368    -0.131    -0.123  0.5496  0.8340 -0.0493
     2 C(13)  Bbb    -0.0018    -0.242    -0.086    -0.081  0.0021  0.0576  0.9983
              Bcc     0.0045     0.610     0.218     0.203  0.8355 -0.5487  0.0299
 
              Baa    -0.0012    -0.162    -0.058    -0.054  0.3572  0.7957 -0.4891
     3 C(13)  Bbb    -0.0011    -0.144    -0.051    -0.048  0.2970  0.3997  0.8672
              Bcc     0.0023     0.306     0.109     0.102  0.8856 -0.4550 -0.0936
 
              Baa    -0.0009    -0.467    -0.166    -0.156  0.0627  0.3893  0.9190
     4 H(1)   Bbb    -0.0009    -0.459    -0.164    -0.153  0.2612  0.8823 -0.3916
              Bcc     0.0017     0.926     0.330     0.309  0.9633 -0.2646  0.0464
 
              Baa    -0.0007    -0.375    -0.134    -0.125  0.5122  0.7660  0.3886
     5 H(1)   Bbb    -0.0007    -0.364    -0.130    -0.121 -0.2083 -0.3281  0.9214
              Bcc     0.0014     0.739     0.264     0.247  0.8332 -0.5528 -0.0085
 
              Baa    -0.0010    -0.539    -0.192    -0.180  0.4449  0.8834  0.1468
     6 H(1)   Bbb    -0.0010    -0.509    -0.181    -0.170  0.1560 -0.2379  0.9587
              Bcc     0.0020     1.047     0.374     0.349  0.8819 -0.4037 -0.2436
 
              Baa    -0.0025    -0.342    -0.122    -0.114  0.7178  0.5581 -0.4163
     7 C(13)  Bbb    -0.0024    -0.315    -0.113    -0.105  0.3938  0.1677  0.9038
              Bcc     0.0049     0.657     0.234     0.219 -0.5742  0.8126  0.0994
 
              Baa    -0.0039    -2.061    -0.735    -0.687 -0.5382 -0.2141  0.8152
     8 H(1)   Bbb    -0.0036    -1.900    -0.678    -0.634  0.7485  0.3231  0.5790
              Bcc     0.0074     3.961     1.413     1.321 -0.3874  0.9218 -0.0136
 
              Baa    -0.0025    -1.338    -0.478    -0.446 -0.3565 -0.6164  0.7021
     9 H(1)   Bbb    -0.0025    -1.319    -0.471    -0.440  0.7383  0.2746  0.6160
              Bcc     0.0050     2.657     0.948     0.886 -0.5725  0.7380  0.3573
 
              Baa    -0.0013    -0.667    -0.238    -0.223 -0.5273 -0.4057  0.7466
    10 H(1)   Bbb    -0.0012    -0.646    -0.231    -0.216  0.6525  0.3696  0.6616
              Bcc     0.0025     1.314     0.469     0.438 -0.5443  0.8360  0.0698
 
              Baa    -0.0153    -2.056    -0.733    -0.686  0.0471  0.9806  0.1902
    11 C(13)  Bbb     0.0028     0.376     0.134     0.125  0.1142 -0.1944  0.9742
              Bcc     0.0125     1.680     0.599     0.560  0.9923 -0.0241 -0.1211
 
              Baa    -0.0950     6.874     2.453     2.293  0.6823 -0.2955  0.6687
    12 O(17)  Bbb    -0.0789     5.709     2.037     1.904  0.1335  0.9496  0.2835
              Bcc     0.1739   -12.584    -4.490    -4.198  0.7188  0.1042 -0.6874
 
              Baa    -0.0814    -3.141    -1.121    -1.048 -0.5721  0.2355  0.7856
    13 N(14)  Bbb    -0.0805    -3.105    -1.108    -1.036  0.2600  0.9606 -0.0986
              Bcc     0.1619     6.245     2.228     2.083  0.7778 -0.1479  0.6108
 
              Baa    -0.0138    -7.377    -2.632    -2.461 -0.6105 -0.4862  0.6252
    14 H(1)   Bbb    -0.0066    -3.518    -1.255    -1.174 -0.5736  0.8157  0.0743
              Bcc     0.0204    10.895     3.888     3.634  0.5461  0.3133  0.7769
 
              Baa    -0.0131    -6.982    -2.491    -2.329 -0.3632  0.6034  0.7099
    15 H(1)   Bbb    -0.0055    -2.914    -1.040    -0.972  0.8511  0.5250 -0.0107
              Bcc     0.0185     9.896     3.531     3.301  0.3791 -0.6003  0.7042
 
              Baa    -4.2274  -598.523  -213.568  -199.646 -0.1319  0.9374  0.3222
    16 Cu(63) Bbb     1.9240   272.396    97.198    90.862  0.6577 -0.1605  0.7360
              Bcc     2.3035   326.127   116.370   108.784  0.7417  0.3090 -0.5953
 
              Baa    -0.0021    -1.128    -0.403    -0.376 -0.3068  0.8780  0.3674
    17 H(1)   Bbb    -0.0016    -0.869    -0.310    -0.290  0.4664 -0.1977  0.8622
              Bcc     0.0037     1.998     0.713     0.666  0.8297  0.4359 -0.3489
 
              Baa    -0.0009    -0.482    -0.172    -0.161  0.1385 -0.3064  0.9418
    18 H(1)   Bbb    -0.0009    -0.457    -0.163    -0.152  0.0359  0.9519  0.3044
              Bcc     0.0018     0.940     0.335     0.313  0.9897  0.0084 -0.1428
 
              Baa    -0.0010    -0.507    -0.181    -0.169 -0.2181  0.8881  0.4046
    19 H(1)   Bbb    -0.0008    -0.408    -0.146    -0.136 -0.0803 -0.4295  0.8995
              Bcc     0.0017     0.916     0.327     0.305  0.9726  0.1637  0.1650
 
              Baa    -0.0013    -0.180    -0.064    -0.060 -0.0329  0.3176  0.9477
    20 C(13)  Bbb    -0.0013    -0.169    -0.060    -0.056 -0.0982  0.9426 -0.3193
              Bcc     0.0026     0.349     0.125     0.116  0.9946  0.1036 -0.0001
 
              Baa    -0.0031    -0.420    -0.150    -0.140 -0.4321  0.9012 -0.0322
    21 C(13)  Bbb    -0.0022    -0.293    -0.104    -0.098 -0.1055 -0.0150  0.9943
              Bcc     0.0053     0.712     0.254     0.238  0.8956  0.4331  0.1016
 
              Baa    -0.0014    -0.730    -0.261    -0.244 -0.5971  0.7920 -0.1269
    22 H(1)   Bbb    -0.0013    -0.676    -0.241    -0.225 -0.3149 -0.0860  0.9452
              Bcc     0.0026     1.406     0.502     0.469  0.7378  0.6044  0.3007
 
              Baa    -0.0015    -0.201    -0.072    -0.067  0.2599 -0.4084  0.8750
    23 C(13)  Bbb    -0.0014    -0.194    -0.069    -0.065  0.6282 -0.6167 -0.4744
              Bcc     0.0029     0.395     0.141     0.132  0.7334  0.6730  0.0963
 
              Baa    -0.0021    -1.099    -0.392    -0.367  0.7101 -0.5255  0.4685
    24 H(1)   Bbb    -0.0019    -1.014    -0.362    -0.338 -0.4211  0.2162  0.8808
              Bcc     0.0040     2.113     0.754     0.705  0.5642  0.8228  0.0677
 
              Baa    -0.0118     0.856     0.306     0.286  0.1473  0.9813  0.1241
    25 O(17)  Bbb    -0.0052     0.373     0.133     0.125 -0.1096 -0.1085  0.9880
              Bcc     0.0170    -1.229    -0.439    -0.410  0.9830 -0.1592  0.0915
 
              Baa    -0.0078    -1.047    -0.374    -0.349 -0.1685  0.9462  0.2763
    26 C(13)  Bbb    -0.0029    -0.395    -0.141    -0.132 -0.0326 -0.2855  0.9578
              Bcc     0.0107     1.442     0.515     0.481  0.9852  0.1524  0.0789
 
              Baa    -0.0007    -0.353    -0.126    -0.118 -0.1471  0.6278  0.7644
    27 H(1)   Bbb    -0.0006    -0.320    -0.114    -0.107 -0.2954  0.7096 -0.6397
              Bcc     0.0013     0.673     0.240     0.225  0.9440  0.3199 -0.0811
 
              Baa    -0.0861    -3.322    -1.185    -1.108 -0.4802  0.8764  0.0362
    28 N(14)  Bbb    -0.0846    -3.261    -1.164    -1.088  0.4081  0.1867  0.8937
              Bcc     0.1707     6.584     2.349     2.196  0.7764  0.4439 -0.4473
 
              Baa    -0.0141    -1.896    -0.677    -0.633 -0.0768  0.9970  0.0043
    29 C(13)  Bbb     0.0012     0.158     0.056     0.053 -0.2738 -0.0253  0.9615
              Bcc     0.0130     1.739     0.620     0.580  0.9587  0.0727  0.2749
 
              Baa    -0.0973     7.043     2.513     2.349  0.7631  0.1654 -0.6248
    30 O(17)  Bbb    -0.0819     5.926     2.115     1.977 -0.1284  0.9862  0.1043
              Bcc     0.1792   -12.969    -4.628    -4.326  0.6334  0.0006  0.7738
 
              Baa    -0.0025    -1.352    -0.482    -0.451 -0.2304  0.9150  0.3312
    31 H(1)   Bbb    -0.0018    -0.972    -0.347    -0.324  0.6562  0.3974 -0.6414
              Bcc     0.0044     2.323     0.829     0.775  0.7185 -0.0696  0.6920
 
              Baa    -0.0008    -0.452    -0.161    -0.151  0.4489 -0.5044  0.7377
    32 H(1)   Bbb    -0.0008    -0.445    -0.159    -0.148 -0.5198  0.5241  0.6746
              Bcc     0.0017     0.897     0.320     0.299  0.7269  0.6862  0.0269
 
              Baa    -0.0075    -0.391    -0.140    -0.131  0.0212 -0.3333  0.9426
    33 Cl(35) Bbb    -0.0045    -0.235    -0.084    -0.078  0.9993  0.0371 -0.0093
              Bcc     0.0120     0.626     0.223     0.209 -0.0319  0.9421  0.3339
 
              Baa    -0.0020    -1.045    -0.373    -0.349  0.6459  0.7524 -0.1292
    34 H(1)   Bbb    -0.0018    -0.987    -0.352    -0.329 -0.1475  0.2891  0.9459
              Bcc     0.0038     2.032     0.725     0.678  0.7490 -0.5919  0.2977
 
              Baa    -0.0033    -1.745    -0.623    -0.582 -0.0600  0.9980  0.0182
    35 H(1)   Bbb    -0.0025    -1.328    -0.474    -0.443 -0.2168 -0.0308  0.9757
              Bcc     0.0058     3.074     1.097     1.025  0.9744  0.0546  0.2182
 
              Baa    -0.0075     0.540     0.193     0.180 -0.1156  0.9559  0.2699
    36 O(17)  Bbb    -0.0022     0.162     0.058     0.054  0.2993 -0.2256  0.9271
              Bcc     0.0097    -0.702    -0.251    -0.234  0.9471  0.1880 -0.2600
 
              Baa    -0.0016    -0.867    -0.309    -0.289  0.0769  0.9244  0.3736
    37 H(1)   Bbb    -0.0014    -0.722    -0.258    -0.241  0.2772 -0.3797  0.8826
              Bcc     0.0030     1.589     0.567     0.530  0.9577  0.0357 -0.2854
 
              Baa    -0.0043    -2.286    -0.816    -0.762  0.2454  0.6242  0.7417
    38 H(1)   Bbb    -0.0035    -1.889    -0.674    -0.630  0.0227  0.7612 -0.6481
              Bcc     0.0078     4.174     1.489     1.392  0.9692 -0.1759 -0.1727
 
              Baa    -0.0136    -7.273    -2.595    -2.426  0.4333  0.1533  0.8881
    39 H(1)   Bbb    -0.0057    -3.016    -1.076    -1.006  0.8147 -0.4880 -0.3133
              Bcc     0.0193    10.289     3.671     3.432  0.3854  0.8593 -0.3364
 
              Baa    -0.0138    -7.389    -2.637    -2.465 -0.5687  0.7720 -0.2839
    40 H(1)   Bbb    -0.0064    -3.397    -1.212    -1.133  0.6410  0.6323  0.4352
              Bcc     0.0202    10.785     3.849     3.598 -0.5155 -0.0655  0.8544
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Aug  2 20:57:33 2021, MaxMem=  4294967296 cpu:        24.4
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l701.exe)
 Compute integral second derivatives.
 ... and contract with generalized density number  0.
 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 GePol: Maximum number of non-zero 2nd derivatives   =     269
 Leave Link  701 at Mon Aug  2 20:57:54 2021, MaxMem=  4294967296 cpu:       325.9
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l702.exe)
 L702 exits ... SP integral derivatives will be done elsewhere.
 Leave Link  702 at Mon Aug  2 20:57:54 2021, MaxMem=  4294967296 cpu:         0.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l703.exe)
 Compute integral second derivatives, UseDBF=F ICtDFT=           0.
 Integral derivatives from FoFJK, PRISM(SPDF).
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0.
 FoFJK:  IHMeth= 1 ICntrl=  100127 DoSepK=F KAlg= 0 I1Cent=   0 FoldK=F
 IRaf=         0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=         800
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=  100127 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 Leave Link  703 at Mon Aug  2 21:08:07 2021, MaxMem=  4294967296 cpu:      9787.2
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Dipole        =-1.55707838D+00 4.80786452D+00-1.62740966D+00
 Polarizability= 2.46142330D+02-7.07218907D-01 2.05396242D+02
                 5.20848554D-02-2.28001187D+00 1.98584719D+02
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001058    0.000003940   -0.000000913
      2        6           0.000001216    0.000004747    0.000001241
      3        6           0.000001073    0.000005643    0.000000631
      4        1           0.000000398    0.000007275    0.000000391
      5        1           0.000002318    0.000006429    0.000002091
      6        1           0.000001005    0.000004787    0.000000891
      7        6           0.000001788    0.000003239    0.000001825
      8        1           0.000002533    0.000001944    0.000002458
      9        1           0.000001771    0.000001329    0.000001345
     10        1           0.000003425    0.000002861    0.000002836
     11        6          -0.000000982    0.000003092   -0.000001598
     12        8          -0.000001961    0.000000800   -0.000001392
     13        7          -0.000000607    0.000003652   -0.000000756
     14        1          -0.000002040    0.000004124   -0.000001496
     15        1           0.000000239    0.000003261    0.000000435
     16       29          -0.000001875    0.000001203   -0.000001037
     17        1           0.000000786   -0.000002904    0.000000844
     18        1          -0.000000777   -0.000006096   -0.000001138
     19        1          -0.000000179   -0.000007428    0.000000131
     20        6          -0.000000713   -0.000006143   -0.000000076
     21        6           0.000000238   -0.000003317    0.000000369
     22        1           0.000002100   -0.000005509    0.000001762
     23        6           0.000001553   -0.000005135    0.000000852
     24        1           0.000002337   -0.000001791    0.000002272
     25        8          -0.000001304   -0.000006211   -0.000000354
     26        6           0.000000004   -0.000003034   -0.000000904
     27        1           0.000001243   -0.000006089    0.000000576
     28        7           0.000000511   -0.000001627   -0.000000158
     29        6          -0.000001861   -0.000004346   -0.000001355
     30        8          -0.000000118   -0.000003101   -0.000001257
     31        1          -0.000001396   -0.000006339   -0.000002185
     32        1           0.000002928   -0.000004974    0.000002597
     33       17          -0.000004179    0.000000508   -0.000003506
     34        1           0.000001310    0.000005757    0.000001136
     35        1          -0.000001538    0.000005867   -0.000000883
     36        8          -0.000002296    0.000002775   -0.000001306
     37        1          -0.000001483    0.000004245   -0.000001281
     38        1          -0.000002961   -0.000002813   -0.000001831
     39        1          -0.000001302   -0.000000736   -0.000000786
     40        1          -0.000000143    0.000000114   -0.000000470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007428 RMS     0.000002829
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Leave Link  716 at Mon Aug  2 21:08:07 2021, MaxMem=  4294967296 cpu:         4.3
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l103.exe)

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Red2BG is reusing G-inverse.
 Internal  Forces:  Max     0.000001517 RMS     0.000000388
 Search for a local minimum.
 Step number   1 out of a maximum of  240
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 RMS Force = .38809D-06 SwitMx=.10000D-02 MixMth= 2
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00072   0.00122   0.00196   0.00234   0.00276
     Eigenvalues ---    0.00300   0.00317   0.00337   0.00382   0.00442
     Eigenvalues ---    0.00743   0.00882   0.01010   0.01227   0.01399
     Eigenvalues ---    0.01438   0.01671   0.01851   0.02018   0.02781
     Eigenvalues ---    0.02958   0.03172   0.03485   0.03633   0.03860
     Eigenvalues ---    0.03932   0.04053   0.04438   0.04468   0.04530
     Eigenvalues ---    0.04604   0.04696   0.04735   0.04771   0.04802
     Eigenvalues ---    0.04831   0.04859   0.04945   0.04962   0.05001
     Eigenvalues ---    0.05049   0.05096   0.05143   0.05404   0.05449
     Eigenvalues ---    0.05730   0.05829   0.06095   0.06647   0.07960
     Eigenvalues ---    0.08065   0.09429   0.10290   0.12627   0.12678
     Eigenvalues ---    0.12921   0.13014   0.13235   0.13655   0.14041
     Eigenvalues ---    0.14252   0.14768   0.15107   0.15495   0.15709
     Eigenvalues ---    0.15846   0.16159   0.16827   0.17365   0.17957
     Eigenvalues ---    0.18999   0.19477   0.19595   0.20815   0.21210
     Eigenvalues ---    0.22026   0.24398   0.24843   0.27545   0.28222
     Eigenvalues ---    0.30245   0.30504   0.31360   0.31555   0.31981
     Eigenvalues ---    0.32862   0.33793   0.34238   0.34927   0.34966
     Eigenvalues ---    0.35033   0.35076   0.35138   0.35201   0.35323
     Eigenvalues ---    0.35366   0.35467   0.35601   0.35910   0.36122
     Eigenvalues ---    0.36221   0.36287   0.36760   0.37139   0.46859
     Eigenvalues ---    0.47038   0.47508   0.47570   0.49739   0.50274
     Eigenvalues ---    0.54995   0.55630   0.80749   0.82551
 RFO step:  Lambda= 0.00000000D+00 EMin= 7.16075478D-04
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00037805 RMS(Int)=  0.00000003
 Iteration  2 RMS(Cart)=  0.00000007 RMS(Int)=  0.00000000
 ITry= 1 IFail=0 DXMaxC= 1.71D-03 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        2.92642   0.00000   0.00000   0.00000   0.00000   2.92642
    R2        2.86234   0.00000   0.00000   0.00000   0.00000   2.86234
    R3        2.78580   0.00000   0.00000   0.00000   0.00000   2.78580
    R4        2.05117   0.00000   0.00000   0.00000   0.00000   2.05117
    R5        2.88260   0.00000   0.00000   0.00000   0.00000   2.88259
    R6        2.88203   0.00000   0.00000   0.00000   0.00000   2.88203
    R7        2.05541   0.00000   0.00000   0.00000   0.00000   2.05541
    R8        2.05372   0.00000   0.00000   0.00000   0.00000   2.05372
    R9        2.04881   0.00000   0.00000   0.00000   0.00000   2.04881
   R10        2.05318   0.00000   0.00000   0.00000   0.00000   2.05318
   R11        2.05086   0.00000   0.00000   0.00000   0.00000   2.05086
   R12        2.05415   0.00000   0.00000   0.00000   0.00000   2.05415
   R13        2.04947   0.00000   0.00000   0.00000   0.00000   2.04947
   R14        2.29366   0.00000   0.00000   0.00000   0.00000   2.29366
   R15        2.45767   0.00000   0.00000   0.00000   0.00000   2.45767
   R16        3.81081   0.00000   0.00000   0.00000   0.00000   3.81081
   R17        1.90767   0.00000   0.00000   0.00000   0.00000   1.90767
   R18        1.90541   0.00000   0.00000   0.00000   0.00000   1.90541
   R19        3.90260   0.00000   0.00000   0.00002   0.00002   3.90262
   R20        3.86261   0.00000   0.00000   0.00000   0.00000   3.86261
   R21        3.83980   0.00000   0.00000  -0.00001  -0.00001   3.83978
   R22        4.60083   0.00000   0.00000  -0.00003  -0.00003   4.60080
   R23        2.05560   0.00000   0.00000   0.00000   0.00000   2.05560
   R24        2.05223   0.00000   0.00000   0.00000   0.00000   2.05223
   R25        2.04712   0.00000   0.00000   0.00000   0.00000   2.04712
   R26        2.88122   0.00000   0.00000   0.00000   0.00000   2.88122
   R27        2.05075   0.00000   0.00000   0.00000   0.00000   2.05075
   R28        2.88319   0.00000   0.00000   0.00000   0.00000   2.88319
   R29        2.91426   0.00000   0.00000   0.00001   0.00001   2.91427
   R30        2.05263   0.00000   0.00000   0.00000   0.00000   2.05264
   R31        2.05349   0.00000   0.00000   0.00000   0.00000   2.05349
   R32        2.04955   0.00000   0.00000   0.00000   0.00000   2.04955
   R33        2.45000   0.00000   0.00000   0.00000   0.00000   2.45000
   R34        1.81682   0.00000   0.00000   0.00000   0.00000   1.81682
   R35        2.78895   0.00000   0.00000   0.00001   0.00001   2.78895
   R36        2.85509   0.00000   0.00000   0.00000   0.00000   2.85508
   R37        2.05390   0.00000   0.00000  -0.00001  -0.00001   2.05389
   R38        1.90862   0.00000   0.00000  -0.00001  -0.00001   1.90861
   R39        1.90521   0.00000   0.00000   0.00000   0.00000   1.90521
   R40        2.29793   0.00000   0.00000   0.00000   0.00000   2.29793
   R41        1.80896   0.00000   0.00000   0.00000   0.00000   1.80896
    A1        1.97087   0.00000   0.00000  -0.00002  -0.00002   1.97085
    A2        1.94624   0.00000   0.00000   0.00001   0.00001   1.94624
    A3        1.88449   0.00000   0.00000   0.00000   0.00000   1.88449
    A4        1.87000   0.00000   0.00000   0.00000   0.00000   1.87000
    A5        1.87943   0.00000   0.00000   0.00001   0.00001   1.87944
    A6        1.91136   0.00000   0.00000   0.00000   0.00000   1.91136
    A7        1.96757   0.00000   0.00000  -0.00001  -0.00001   1.96756
    A8        1.97707   0.00000   0.00000   0.00000   0.00000   1.97707
    A9        1.80926   0.00000   0.00000   0.00000   0.00000   1.80927
   A10        1.93921   0.00000   0.00000   0.00000   0.00000   1.93921
   A11        1.86699   0.00000   0.00000   0.00000   0.00000   1.86700
   A12        1.89434   0.00000   0.00000   0.00000   0.00000   1.89434
   A13        1.95685   0.00000   0.00000   0.00000   0.00000   1.95685
   A14        1.90488   0.00000   0.00000   0.00000   0.00000   1.90488
   A15        1.96039   0.00000   0.00000   0.00000   0.00000   1.96039
   A16        1.87169   0.00000   0.00000   0.00000   0.00000   1.87169
   A17        1.90546   0.00000   0.00000   0.00000   0.00000   1.90545
   A18        1.85996   0.00000   0.00000   0.00000   0.00000   1.85996
   A19        1.96864   0.00000   0.00000   0.00000   0.00000   1.96864
   A20        1.94922   0.00000   0.00000   0.00000   0.00000   1.94922
   A21        1.90763   0.00000   0.00000   0.00000   0.00000   1.90764
   A22        1.88839   0.00000   0.00000   0.00000   0.00000   1.88838
   A23        1.87033   0.00000   0.00000   0.00000   0.00000   1.87033
   A24        1.87575   0.00000   0.00000   0.00000   0.00000   1.87575
   A25        2.12442   0.00000   0.00000   0.00000   0.00000   2.12442
   A26        2.09001   0.00000   0.00000   0.00000   0.00000   2.09001
   A27        2.06873   0.00000   0.00000   0.00000   0.00000   2.06873
   A28        2.03167   0.00000   0.00000   0.00000   0.00000   2.03167
   A29        1.91757   0.00000   0.00000  -0.00001  -0.00001   1.91757
   A30        1.92205   0.00000   0.00000   0.00000   0.00000   1.92205
   A31        1.96169   0.00000   0.00000   0.00000   0.00000   1.96168
   A32        1.85120   0.00000   0.00000   0.00000   0.00000   1.85120
   A33        1.80362   0.00000   0.00000   0.00002   0.00002   1.80363
   A34        1.99965   0.00000   0.00000   0.00000   0.00000   1.99965
   A35        1.40209   0.00000   0.00000   0.00000   0.00000   1.40209
   A36        2.79635   0.00000   0.00000   0.00004   0.00004   2.79639
   A37        1.59860   0.00000   0.00000  -0.00001  -0.00001   1.59859
   A38        1.75418   0.00000   0.00000  -0.00005  -0.00005   1.75413
   A39        1.78223   0.00000   0.00000  -0.00004  -0.00004   1.78219
   A40        2.82431   0.00000   0.00000  -0.00011  -0.00011   2.82420
   A41        1.71615   0.00000   0.00000   0.00003   0.00003   1.71618
   A42        1.39909   0.00000   0.00000   0.00002   0.00002   1.39911
   A43        1.72007   0.00000   0.00000   0.00002   0.00002   1.72009
   A44        1.73055   0.00000   0.00000   0.00008   0.00008   1.73063
   A45        1.89192   0.00000   0.00000   0.00000   0.00000   1.89192
   A46        1.94101   0.00000   0.00000   0.00001   0.00001   1.94102
   A47        1.88262   0.00000   0.00000   0.00000   0.00000   1.88262
   A48        1.95353   0.00000   0.00000   0.00000   0.00000   1.95353
   A49        1.88535   0.00000   0.00000   0.00000   0.00000   1.88535
   A50        1.90726   0.00000   0.00000   0.00000   0.00000   1.90726
   A51        1.86737   0.00000   0.00000   0.00000   0.00000   1.86737
   A52        1.88709   0.00000   0.00000   0.00001   0.00001   1.88710
   A53        1.81138   0.00000   0.00000   0.00000   0.00000   1.81138
   A54        1.94971   0.00000   0.00000  -0.00001  -0.00001   1.94970
   A55        1.96966   0.00000   0.00000   0.00001   0.00001   1.96966
   A56        1.96846   0.00000   0.00000   0.00000   0.00000   1.96846
   A57        1.94322   0.00000   0.00000   0.00000   0.00000   1.94322
   A58        1.96748   0.00000   0.00000   0.00002   0.00002   1.96750
   A59        1.91477   0.00000   0.00000  -0.00001  -0.00001   1.91476
   A60        1.88619   0.00000   0.00000   0.00000   0.00000   1.88620
   A61        1.87900   0.00000   0.00000  -0.00001  -0.00001   1.87899
   A62        1.86964   0.00000   0.00000  -0.00001  -0.00001   1.86963
   A63        1.93055   0.00000   0.00000   0.00000   0.00000   1.93055
   A64        1.97016   0.00000   0.00000  -0.00002  -0.00002   1.97014
   A65        2.02430   0.00000   0.00000  -0.00003  -0.00003   2.02427
   A66        1.89592   0.00000   0.00000   0.00000   0.00000   1.89592
   A67        1.86678   0.00000   0.00000   0.00002   0.00002   1.86680
   A68        1.87101   0.00000   0.00000   0.00002   0.00002   1.87103
   A69        1.82480   0.00000   0.00000   0.00001   0.00001   1.82481
   A70        1.93830   0.00000   0.00000   0.00007   0.00007   1.93837
   A71        1.91006   0.00000   0.00000  -0.00002  -0.00002   1.91004
   A72        1.93164   0.00000   0.00000  -0.00004  -0.00004   1.93160
   A73        1.91836   0.00000   0.00000   0.00000   0.00000   1.91835
   A74        1.91001   0.00000   0.00000   0.00000   0.00000   1.91000
   A75        1.85363   0.00000   0.00000   0.00000   0.00000   1.85363
   A76        2.01793   0.00000   0.00000  -0.00001  -0.00001   2.01792
   A77        2.13400   0.00000   0.00000   0.00000   0.00000   2.13399
   A78        2.13057   0.00000   0.00000   0.00002   0.00002   2.13059
   A79        1.99639   0.00000   0.00000   0.00003   0.00003   1.99643
   A80        1.97967   0.00000   0.00000   0.00000   0.00000   1.97966
    D1       -1.19359   0.00000   0.00000  -0.00003  -0.00003  -1.19361
    D2        1.02738   0.00000   0.00000  -0.00004  -0.00004   1.02735
    D3        3.07703   0.00000   0.00000  -0.00003  -0.00003   3.07700
    D4        2.98285   0.00000   0.00000  -0.00002  -0.00002   2.98283
    D5       -1.07937   0.00000   0.00000  -0.00003  -0.00003  -1.07939
    D6        0.97028   0.00000   0.00000  -0.00002  -0.00002   0.97026
    D7        0.88232   0.00000   0.00000  -0.00003  -0.00003   0.88229
    D8        3.10329   0.00000   0.00000  -0.00004  -0.00004   3.10325
    D9       -1.13025   0.00000   0.00000  -0.00003  -0.00003  -1.13028
   D10       -1.89071   0.00000   0.00000   0.00003   0.00003  -1.89068
   D11        1.24315   0.00000   0.00000   0.00002   0.00002   1.24317
   D12        0.25895   0.00000   0.00000   0.00003   0.00003   0.25898
   D13       -2.89038   0.00000   0.00000   0.00002   0.00002  -2.89036
   D14        2.31364   0.00000   0.00000   0.00004   0.00004   2.31368
   D15       -0.83569   0.00000   0.00000   0.00003   0.00003  -0.83566
   D16       -2.37124   0.00000   0.00000   0.00000   0.00000  -2.37124
   D17       -0.33835   0.00000   0.00000  -0.00001  -0.00001  -0.33836
   D18        1.91402   0.00000   0.00000  -0.00002  -0.00002   1.91400
   D19        1.74715   0.00000   0.00000   0.00001   0.00001   1.74716
   D20       -2.50315   0.00000   0.00000   0.00000   0.00000  -2.50315
   D21       -0.25078   0.00000   0.00000   0.00000   0.00000  -0.25078
   D22       -0.28656   0.00000   0.00000   0.00000   0.00000  -0.28656
   D23        1.74632   0.00000   0.00000  -0.00001  -0.00001   1.74632
   D24       -2.28449   0.00000   0.00000  -0.00001  -0.00001  -2.28451
   D25       -0.85309   0.00000   0.00000   0.00000   0.00000  -0.85308
   D26       -2.92421   0.00000   0.00000   0.00000   0.00000  -2.92421
   D27        1.30025   0.00000   0.00000   0.00000   0.00000   1.30025
   D28       -3.09396   0.00000   0.00000   0.00001   0.00001  -3.09394
   D29        1.11810   0.00000   0.00000   0.00001   0.00001   1.11811
   D30       -0.94062   0.00000   0.00000   0.00001   0.00001  -0.94061
   D31        1.12447   0.00000   0.00000   0.00001   0.00001   1.12448
   D32       -0.94666   0.00000   0.00000   0.00000   0.00000  -0.94666
   D33       -3.00538   0.00000   0.00000   0.00000   0.00000  -3.00538
   D34        0.99785   0.00000   0.00000   0.00000   0.00000   0.99785
   D35       -1.13345   0.00000   0.00000   0.00000   0.00000  -1.13345
   D36        3.07648   0.00000   0.00000   0.00000   0.00000   3.07649
   D37       -3.04959   0.00000   0.00000  -0.00001  -0.00001  -3.04960
   D38        1.10230   0.00000   0.00000  -0.00001  -0.00001   1.10229
   D39       -0.97095   0.00000   0.00000  -0.00001  -0.00001  -0.97096
   D40       -1.00141   0.00000   0.00000  -0.00001  -0.00001  -1.00142
   D41       -3.13272   0.00000   0.00000   0.00000   0.00000  -3.13272
   D42        1.07722   0.00000   0.00000   0.00000   0.00000   1.07722
   D43       -0.13038   0.00000   0.00000  -0.00004  -0.00004  -0.13042
   D44        3.01886   0.00000   0.00000  -0.00003  -0.00003   3.01883
   D45        0.04975   0.00000   0.00000   0.00001   0.00001   0.04976
   D46       -3.09933   0.00000   0.00000   0.00000   0.00000  -3.09933
   D47       -0.02408   0.00000   0.00000   0.00003   0.00003  -0.02405
   D48        1.70282   0.00000   0.00000  -0.00008  -0.00008   1.70274
   D49        2.83160   0.00000   0.00000  -0.00009  -0.00009   2.83151
   D50       -1.71299   0.00000   0.00000  -0.00001  -0.00001  -1.71300
   D51        0.16545   0.00000   0.00000  -0.00001  -0.00001   0.16544
   D52       -2.62718   0.00000   0.00000  -0.00005  -0.00005  -2.62722
   D53       -0.96274   0.00000   0.00000  -0.00015  -0.00015  -0.96289
   D54        1.89899   0.00000   0.00000  -0.00007  -0.00007   1.89892
   D55       -1.90088   0.00000   0.00000  -0.00001  -0.00001  -1.90089
   D56        1.58968   0.00000   0.00000  -0.00005  -0.00005   1.58963
   D57       -3.02908   0.00000   0.00000  -0.00015  -0.00015  -3.02923
   D58       -0.16735   0.00000   0.00000  -0.00007  -0.00007  -0.16741
   D59        2.37679   0.00000   0.00000  -0.00002  -0.00002   2.37677
   D60       -0.41584   0.00000   0.00000  -0.00005  -0.00005  -0.41589
   D61        1.24859   0.00000   0.00000  -0.00016  -0.00016   1.24844
   D62       -2.17286   0.00000   0.00000  -0.00007  -0.00007  -2.17294
   D63        1.52506   0.00000   0.00000  -0.00032  -0.00032   1.52474
   D64       -0.59600   0.00000   0.00000  -0.00035  -0.00035  -0.59634
   D65       -2.63300   0.00000   0.00000  -0.00031  -0.00031  -2.63331
   D66       -3.09783   0.00000   0.00000  -0.00042  -0.00042  -3.09825
   D67        1.06430   0.00000   0.00000  -0.00044  -0.00044   1.06386
   D68       -0.97270   0.00000   0.00000  -0.00041  -0.00041  -0.97310
   D69        0.36449   0.00000   0.00000  -0.00031  -0.00031   0.36419
   D70       -1.75656   0.00000   0.00000  -0.00033  -0.00033  -1.75689
   D71        2.48962   0.00000   0.00000  -0.00030  -0.00030   2.48933
   D72       -1.34393   0.00000   0.00000  -0.00038  -0.00038  -1.34431
   D73        2.81821   0.00000   0.00000  -0.00041  -0.00041   2.81780
   D74        0.78121   0.00000   0.00000  -0.00037  -0.00037   0.78083
   D75       -3.10034   0.00000   0.00000   0.00018   0.00018  -3.10016
   D76       -2.00045   0.00000   0.00000   0.00031   0.00031  -2.00015
   D77       -0.27443   0.00000   0.00000   0.00021   0.00021  -0.27422
   D78        1.42164   0.00000   0.00000   0.00022   0.00022   1.42187
   D79       -1.07239   0.00000   0.00000  -0.00001  -0.00001  -1.07240
   D80       -3.13446   0.00000   0.00000  -0.00002  -0.00002  -3.13447
   D81        0.90900   0.00000   0.00000  -0.00001  -0.00001   0.90900
   D82        3.09171   0.00000   0.00000  -0.00002  -0.00002   3.09169
   D83        1.02964   0.00000   0.00000  -0.00002  -0.00002   1.02962
   D84       -1.21008   0.00000   0.00000  -0.00001  -0.00001  -1.21009
   D85        1.00406   0.00000   0.00000  -0.00001  -0.00001   1.00405
   D86       -1.05801   0.00000   0.00000  -0.00001  -0.00001  -1.05802
   D87        2.98546   0.00000   0.00000  -0.00001  -0.00001   2.98545
   D88       -3.08637   0.00000   0.00000  -0.00007  -0.00007  -3.08643
   D89        1.07365   0.00000   0.00000  -0.00008  -0.00008   1.07357
   D90       -1.00821   0.00000   0.00000  -0.00008  -0.00008  -1.00830
   D91       -1.03613   0.00000   0.00000  -0.00007  -0.00007  -1.03620
   D92        3.12389   0.00000   0.00000  -0.00008  -0.00008   3.12381
   D93        1.04202   0.00000   0.00000  -0.00008  -0.00008   1.04194
   D94        1.20422   0.00000   0.00000  -0.00007  -0.00007   1.20415
   D95       -0.91894   0.00000   0.00000  -0.00008  -0.00008  -0.91902
   D96       -3.00081   0.00000   0.00000  -0.00008  -0.00008  -3.00089
   D97       -0.75701   0.00000   0.00000  -0.00004  -0.00004  -0.75704
   D98       -2.91964   0.00000   0.00000  -0.00003  -0.00003  -2.91967
   D99        1.31557   0.00000   0.00000  -0.00003  -0.00003   1.31554
   D100      -2.77223   0.00000   0.00000  -0.00004  -0.00004  -2.77227
   D101       1.34833   0.00000   0.00000  -0.00003  -0.00003   1.34829
   D102      -0.69965   0.00000   0.00000  -0.00003  -0.00003  -0.69968
   D103       1.28104   0.00000   0.00000  -0.00003  -0.00003   1.28101
   D104      -0.88159   0.00000   0.00000  -0.00002  -0.00002  -0.88162
   D105      -2.92957   0.00000   0.00000  -0.00002  -0.00002  -2.92959
   D106      -3.08915   0.00000   0.00000  -0.00001  -0.00001  -3.08916
   D107       0.01338   0.00000   0.00000   0.00000   0.00000   0.01337
   D108      -2.63345   0.00000   0.00000   0.00037   0.00037  -2.63308
   D109      -0.51726   0.00000   0.00000   0.00039   0.00039  -0.51687
   D110       1.51202   0.00000   0.00000   0.00038   0.00038   1.51241
   D111      -0.38643   0.00000   0.00000   0.00034   0.00034  -0.38609
   D112       1.72976   0.00000   0.00000   0.00036   0.00036   1.73012
   D113      -2.52415   0.00000   0.00000   0.00035   0.00035  -2.52379
   D114       1.56272   0.00000   0.00000   0.00037   0.00037   1.56310
   D115      -2.60427   0.00000   0.00000   0.00039   0.00039  -2.60388
   D116      -0.57499   0.00000   0.00000   0.00039   0.00039  -0.57460
   D117      -0.78072   0.00000   0.00000  -0.00021  -0.00021  -0.78094
   D118       2.39985   0.00000   0.00000  -0.00022  -0.00022   2.39963
   D119      -2.99607   0.00000   0.00000  -0.00019  -0.00019  -2.99626
   D120       0.18451   0.00000   0.00000  -0.00019  -0.00019   0.18431
   D121       1.30636   0.00000   0.00000  -0.00022  -0.00022   1.30613
   D122      -1.79625   0.00000   0.00000  -0.00023  -0.00023  -1.79648
   D123      -2.97852   0.00000   0.00000  -0.00007  -0.00007  -2.97859
   D124       0.12150   0.00000   0.00000  -0.00006  -0.00006   0.12144
         Item               Value     Threshold  Converged?
 Maximum Force            0.000002     0.000450     YES
 RMS     Force            0.000000     0.000300     YES
 Maximum Displacement     0.001709     0.001800     YES
 RMS     Displacement     0.000378     0.001200     YES
 Predicted change in Energy=-1.662248D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  1.5486         -DE/DX =    0.0                 !
 ! R2    R(1,11)                 1.5147         -DE/DX =    0.0                 !
 ! R3    R(1,13)                 1.4742         -DE/DX =    0.0                 !
 ! R4    R(1,35)                 1.0854         -DE/DX =    0.0                 !
 ! R5    R(2,3)                  1.5254         -DE/DX =    0.0                 !
 ! R6    R(2,7)                  1.5251         -DE/DX =    0.0                 !
 ! R7    R(2,34)                 1.0877         -DE/DX =    0.0                 !
 ! R8    R(3,4)                  1.0868         -DE/DX =    0.0                 !
 ! R9    R(3,5)                  1.0842         -DE/DX =    0.0                 !
 ! R10   R(3,6)                  1.0865         -DE/DX =    0.0                 !
 ! R11   R(7,8)                  1.0853         -DE/DX =    0.0                 !
 ! R12   R(7,9)                  1.087          -DE/DX =    0.0                 !
 ! R13   R(7,10)                 1.0845         -DE/DX =    0.0                 !
 ! R14   R(11,12)                1.2138         -DE/DX =    0.0                 !
 ! R15   R(11,36)                1.3005         -DE/DX =    0.0                 !
 ! R16   R(12,16)                2.0166         -DE/DX =    0.0                 !
 ! R17   R(13,14)                1.0095         -DE/DX =    0.0                 !
 ! R18   R(13,15)                1.0083         -DE/DX =    0.0                 !
 ! R19   R(13,16)                2.0652         -DE/DX =    0.0                 !
 ! R20   R(16,28)                2.044          -DE/DX =    0.0                 !
 ! R21   R(16,30)                2.0319         -DE/DX =    0.0                 !
 ! R22   R(16,33)                2.4347         -DE/DX =    0.0                 !
 ! R23   R(17,21)                1.0878         -DE/DX =    0.0                 !
 ! R24   R(18,20)                1.086          -DE/DX =    0.0                 !
 ! R25   R(19,20)                1.0833         -DE/DX =    0.0                 !
 ! R26   R(20,21)                1.5247         -DE/DX =    0.0                 !
 ! R27   R(20,27)                1.0852         -DE/DX =    0.0                 !
 ! R28   R(21,23)                1.5257         -DE/DX =    0.0                 !
 ! R29   R(21,26)                1.5422         -DE/DX =    0.0                 !
 ! R30   R(22,23)                1.0862         -DE/DX =    0.0                 !
 ! R31   R(23,24)                1.0867         -DE/DX =    0.0                 !
 ! R32   R(23,32)                1.0846         -DE/DX =    0.0                 !
 ! R33   R(25,29)                1.2965         -DE/DX =    0.0                 !
 ! R34   R(25,31)                0.9614         -DE/DX =    0.0                 !
 ! R35   R(26,28)                1.4758         -DE/DX =    0.0                 !
 ! R36   R(26,29)                1.5108         -DE/DX =    0.0                 !
 ! R37   R(26,38)                1.0869         -DE/DX =    0.0                 !
 ! R38   R(28,39)                1.01           -DE/DX =    0.0                 !
 ! R39   R(28,40)                1.0082         -DE/DX =    0.0                 !
 ! R40   R(29,30)                1.216          -DE/DX =    0.0                 !
 ! R41   R(36,37)                0.9573         -DE/DX =    0.0                 !
 ! A1    A(2,1,11)             112.9223         -DE/DX =    0.0                 !
 ! A2    A(2,1,13)             111.5111         -DE/DX =    0.0                 !
 ! A3    A(2,1,35)             107.9733         -DE/DX =    0.0                 !
 ! A4    A(11,1,13)            107.143          -DE/DX =    0.0                 !
 ! A5    A(11,1,35)            107.6834         -DE/DX =    0.0                 !
 ! A6    A(13,1,35)            109.5128         -DE/DX =    0.0                 !
 ! A7    A(1,2,3)              112.7332         -DE/DX =    0.0                 !
 ! A8    A(1,2,7)              113.278          -DE/DX =    0.0                 !
 ! A9    A(1,2,34)             103.6631         -DE/DX =    0.0                 !
 ! A10   A(3,2,7)              111.1085         -DE/DX =    0.0                 !
 ! A11   A(3,2,34)             106.9709         -DE/DX =    0.0                 !
 ! A12   A(7,2,34)             108.5377         -DE/DX =    0.0                 !
 ! A13   A(2,3,4)              112.1193         -DE/DX =    0.0                 !
 ! A14   A(2,3,5)              109.1414         -DE/DX =    0.0                 !
 ! A15   A(2,3,6)              112.3223         -DE/DX =    0.0                 !
 ! A16   A(4,3,5)              107.2398         -DE/DX =    0.0                 !
 ! A17   A(4,3,6)              109.1745         -DE/DX =    0.0                 !
 ! A18   A(5,3,6)              106.5676         -DE/DX =    0.0                 !
 ! A19   A(2,7,8)              112.7947         -DE/DX =    0.0                 !
 ! A20   A(2,7,9)              111.6823         -DE/DX =    0.0                 !
 ! A21   A(2,7,10)             109.2993         -DE/DX =    0.0                 !
 ! A22   A(8,7,9)              108.1966         -DE/DX =    0.0                 !
 ! A23   A(8,7,10)             107.1617         -DE/DX =    0.0                 !
 ! A24   A(9,7,10)             107.4725         -DE/DX =    0.0                 !
 ! A25   A(1,11,12)            121.7204         -DE/DX =    0.0                 !
 ! A26   A(1,11,36)            119.7488         -DE/DX =    0.0                 !
 ! A27   A(12,11,36)           118.5294         -DE/DX =    0.0                 !
 ! A28   A(11,12,16)           116.4058         -DE/DX =    0.0                 !
 ! A29   A(1,13,14)            109.8687         -DE/DX =    0.0                 !
 ! A30   A(1,13,15)            110.1254         -DE/DX =    0.0                 !
 ! A31   A(1,13,16)            112.3964         -DE/DX =    0.0                 !
 ! A32   A(14,13,15)           106.0659         -DE/DX =    0.0                 !
 ! A33   A(14,13,16)           103.3396         -DE/DX =    0.0                 !
 ! A34   A(15,13,16)           114.5716         -DE/DX =    0.0                 !
 ! A35   A(12,16,13)            80.334          -DE/DX =    0.0                 !
 ! A36   A(12,16,28)           160.219          -DE/DX =    0.0                 !
 ! A37   A(12,16,30)            91.5929         -DE/DX =    0.0                 !
 ! A38   A(12,16,33)           100.507          -DE/DX =    0.0                 !
 ! A39   A(13,16,28)           102.1144         -DE/DX =    0.0                 !
 ! A40   A(13,16,30)           161.8208         -DE/DX =    0.0                 !
 ! A41   A(13,16,33)            98.328          -DE/DX =    0.0                 !
 ! A42   A(28,16,30)            80.1617         -DE/DX =    0.0                 !
 ! A43   A(28,16,33)            98.5529         -DE/DX =    0.0                 !
 ! A44   A(30,16,33)            99.1534         -DE/DX =    0.0                 !
 ! A45   A(18,20,19)           108.399          -DE/DX =    0.0                 !
 ! A46   A(18,20,21)           111.2117         -DE/DX =    0.0                 !
 ! A47   A(18,20,27)           107.866          -DE/DX =    0.0                 !
 ! A48   A(19,20,21)           111.9292         -DE/DX =    0.0                 !
 ! A49   A(19,20,27)           108.0225         -DE/DX =    0.0                 !
 ! A50   A(21,20,27)           109.278          -DE/DX =    0.0                 !
 ! A51   A(17,21,20)           106.9921         -DE/DX =    0.0                 !
 ! A52   A(17,21,23)           108.1224         -DE/DX =    0.0                 !
 ! A53   A(17,21,26)           103.7846         -DE/DX =    0.0                 !
 ! A54   A(20,21,23)           111.7101         -DE/DX =    0.0                 !
 ! A55   A(20,21,26)           112.8531         -DE/DX =    0.0                 !
 ! A56   A(23,21,26)           112.7846         -DE/DX =    0.0                 !
 ! A57   A(21,23,22)           111.3384         -DE/DX =    0.0                 !
 ! A58   A(21,23,24)           112.7285         -DE/DX =    0.0                 !
 ! A59   A(21,23,32)           109.708          -DE/DX =    0.0                 !
 ! A60   A(22,23,24)           108.0709         -DE/DX =    0.0                 !
 ! A61   A(22,23,32)           107.6585         -DE/DX =    0.0                 !
 ! A62   A(24,23,32)           107.1224         -DE/DX =    0.0                 !
 ! A63   A(29,25,31)           110.6123         -DE/DX =    0.0                 !
 ! A64   A(21,26,28)           112.8816         -DE/DX =    0.0                 !
 ! A65   A(21,26,29)           115.9837         -DE/DX =    0.0                 !
 ! A66   A(21,26,38)           108.6282         -DE/DX =    0.0                 !
 ! A67   A(28,26,29)           106.9585         -DE/DX =    0.0                 !
 ! A68   A(28,26,38)           107.2009         -DE/DX =    0.0                 !
 ! A69   A(29,26,38)           104.5531         -DE/DX =    0.0                 !
 ! A70   A(16,28,26)           111.0564         -DE/DX =    0.0                 !
 ! A71   A(16,28,39)           109.4385         -DE/DX =    0.0                 !
 ! A72   A(16,28,40)           110.675          -DE/DX =    0.0                 !
 ! A73   A(26,28,39)           109.9138         -DE/DX =    0.0                 !
 ! A74   A(26,28,40)           109.4353         -DE/DX =    0.0                 !
 ! A75   A(39,28,40)           106.2053         -DE/DX =    0.0                 !
 ! A76   A(25,29,26)           115.6191         -DE/DX =    0.0                 !
 ! A77   A(25,29,30)           122.269          -DE/DX =    0.0                 !
 ! A78   A(26,29,30)           122.0726         -DE/DX =    0.0                 !
 ! A79   A(16,30,29)           114.385          -DE/DX =    0.0                 !
 ! A80   A(11,36,37)           113.4265         -DE/DX =    0.0                 !
 ! D1    D(11,1,2,3)           -68.3876         -DE/DX =    0.0                 !
 ! D2    D(11,1,2,7)            58.8647         -DE/DX =    0.0                 !
 ! D3    D(11,1,2,34)          176.3009         -DE/DX =    0.0                 !
 ! D4    D(13,1,2,3)           170.9047         -DE/DX =    0.0                 !
 ! D5    D(13,1,2,7)           -61.8431         -DE/DX =    0.0                 !
 ! D6    D(13,1,2,34)           55.5931         -DE/DX =    0.0                 !
 ! D7    D(35,1,2,3)            50.5531         -DE/DX =    0.0                 !
 ! D8    D(35,1,2,7)           177.8054         -DE/DX =    0.0                 !
 ! D9    D(35,1,2,34)          -64.7584         -DE/DX =    0.0                 !
 ! D10   D(2,1,11,12)         -108.3296         -DE/DX =    0.0                 !
 ! D11   D(2,1,11,36)           71.2272         -DE/DX =    0.0                 !
 ! D12   D(13,1,11,12)          14.8367         -DE/DX =    0.0                 !
 ! D13   D(13,1,11,36)        -165.6065         -DE/DX =    0.0                 !
 ! D14   D(35,1,11,12)         132.5617         -DE/DX =    0.0                 !
 ! D15   D(35,1,11,36)         -47.8815         -DE/DX =    0.0                 !
 ! D16   D(2,1,13,14)         -135.8619         -DE/DX =    0.0                 !
 ! D17   D(2,1,13,15)          -19.386          -DE/DX =    0.0                 !
 ! D18   D(2,1,13,16)          109.6653         -DE/DX =    0.0                 !
 ! D19   D(11,1,13,14)         100.1043         -DE/DX =    0.0                 !
 ! D20   D(11,1,13,15)        -143.4199         -DE/DX =    0.0                 !
 ! D21   D(11,1,13,16)         -14.3686         -DE/DX =    0.0                 !
 ! D22   D(35,1,13,14)         -16.4189         -DE/DX =    0.0                 !
 ! D23   D(35,1,13,15)         100.0569         -DE/DX =    0.0                 !
 ! D24   D(35,1,13,16)        -130.8918         -DE/DX =    0.0                 !
 ! D25   D(1,2,3,4)            -48.8783         -DE/DX =    0.0                 !
 ! D26   D(1,2,3,5)           -167.5451         -DE/DX =    0.0                 !
 ! D27   D(1,2,3,6)             74.4987         -DE/DX =    0.0                 !
 ! D28   D(7,2,3,4)           -177.2707         -DE/DX =    0.0                 !
 ! D29   D(7,2,3,5)             64.0625         -DE/DX =    0.0                 !
 ! D30   D(7,2,3,6)            -53.8937         -DE/DX =    0.0                 !
 ! D31   D(34,2,3,4)            64.4272         -DE/DX =    0.0                 !
 ! D32   D(34,2,3,5)           -54.2396         -DE/DX =    0.0                 !
 ! D33   D(34,2,3,6)          -172.1958         -DE/DX =    0.0                 !
 ! D34   D(1,2,7,8)             57.1726         -DE/DX =    0.0                 !
 ! D35   D(1,2,7,9)            -64.942          -DE/DX =    0.0                 !
 ! D36   D(1,2,7,10)           176.2696         -DE/DX =    0.0                 !
 ! D37   D(3,2,7,8)           -174.7285         -DE/DX =    0.0                 !
 ! D38   D(3,2,7,9)             63.1569         -DE/DX =    0.0                 !
 ! D39   D(3,2,7,10)           -55.6315         -DE/DX =    0.0                 !
 ! D40   D(34,2,7,8)           -57.3768         -DE/DX =    0.0                 !
 ! D41   D(34,2,7,9)          -179.4914         -DE/DX =    0.0                 !
 ! D42   D(34,2,7,10)           61.7202         -DE/DX =    0.0                 !
 ! D43   D(1,11,12,16)          -7.4701         -DE/DX =    0.0                 !
 ! D44   D(36,11,12,16)        172.9678         -DE/DX =    0.0                 !
 ! D45   D(1,11,36,37)           2.8505         -DE/DX =    0.0                 !
 ! D46   D(12,11,36,37)       -177.5786         -DE/DX =    0.0                 !
 ! D47   D(11,12,16,13)         -1.3795         -DE/DX =    0.0                 !
 ! D48   D(11,12,16,28)         97.5645         -DE/DX =    0.0                 !
 ! D49   D(11,12,16,30)        162.2388         -DE/DX =    0.0                 !
 ! D50   D(11,12,16,33)        -98.1471         -DE/DX =    0.0                 !
 ! D51   D(1,13,16,12)           9.4796         -DE/DX =    0.0                 !
 ! D52   D(1,13,16,28)        -150.5261         -DE/DX =    0.0                 !
 ! D53   D(1,13,16,30)         -55.1611         -DE/DX =    0.0                 !
 ! D54   D(1,13,16,33)         108.8039         -DE/DX =    0.0                 !
 ! D55   D(14,13,16,12)       -108.9124         -DE/DX =    0.0                 !
 ! D56   D(14,13,16,28)         91.0818         -DE/DX =    0.0                 !
 ! D57   D(14,13,16,30)       -173.5532         -DE/DX =    0.0                 !
 ! D58   D(14,13,16,33)         -9.5882         -DE/DX =    0.0                 !
 ! D59   D(15,13,16,12)        136.1799         -DE/DX =    0.0                 !
 ! D60   D(15,13,16,28)        -23.8259         -DE/DX =    0.0                 !
 ! D61   D(15,13,16,30)         71.5391         -DE/DX =    0.0                 !
 ! D62   D(15,13,16,33)       -124.4958         -DE/DX =    0.0                 !
 ! D63   D(12,16,28,26)         87.3792         -DE/DX =    0.0                 !
 ! D64   D(12,16,28,39)        -34.1482         -DE/DX =    0.0                 !
 ! D65   D(12,16,28,40)       -150.8597         -DE/DX =    0.0                 !
 ! D66   D(13,16,28,26)       -177.4926         -DE/DX =    0.0                 !
 ! D67   D(13,16,28,39)         60.98           -DE/DX =    0.0                 !
 ! D68   D(13,16,28,40)        -55.7315         -DE/DX =    0.0                 !
 ! D69   D(30,16,28,26)         20.8839         -DE/DX =    0.0                 !
 ! D70   D(30,16,28,39)       -100.6435         -DE/DX =    0.0                 !
 ! D71   D(30,16,28,40)        142.6449         -DE/DX =    0.0                 !
 ! D72   D(33,16,28,26)        -77.0013         -DE/DX =    0.0                 !
 ! D73   D(33,16,28,39)        161.4713         -DE/DX =    0.0                 !
 ! D74   D(33,16,28,40)         44.7598         -DE/DX =    0.0                 !
 ! D75   D(12,16,30,29)       -177.6364         -DE/DX =    0.0                 !
 ! D76   D(13,16,30,29)       -114.6175         -DE/DX =    0.0                 !
 ! D77   D(28,16,30,29)        -15.7236         -DE/DX =    0.0                 !
 ! D78   D(33,16,30,29)         81.454          -DE/DX =    0.0                 !
 ! D79   D(18,20,21,17)        -61.4435         -DE/DX =    0.0                 !
 ! D80   D(18,20,21,23)       -179.5913         -DE/DX =    0.0                 !
 ! D81   D(18,20,21,26)         52.0821         -DE/DX =    0.0                 !
 ! D82   D(19,20,21,17)        177.1419         -DE/DX =    0.0                 !
 ! D83   D(19,20,21,23)         58.9941         -DE/DX =    0.0                 !
 ! D84   D(19,20,21,26)        -69.3325         -DE/DX =    0.0                 !
 ! D85   D(27,20,21,17)         57.5285         -DE/DX =    0.0                 !
 ! D86   D(27,20,21,23)        -60.6192         -DE/DX =    0.0                 !
 ! D87   D(27,20,21,26)        171.0541         -DE/DX =    0.0                 !
 ! D88   D(17,21,23,22)       -176.8358         -DE/DX =    0.0                 !
 ! D89   D(17,21,23,24)         61.5159         -DE/DX =    0.0                 !
 ! D90   D(17,21,23,32)        -57.7665         -DE/DX =    0.0                 !
 ! D91   D(20,21,23,22)        -59.3661         -DE/DX =    0.0                 !
 ! D92   D(20,21,23,24)        178.9856         -DE/DX =    0.0                 !
 ! D93   D(20,21,23,32)         59.7033         -DE/DX =    0.0                 !
 ! D94   D(26,21,23,22)         68.997          -DE/DX =    0.0                 !
 ! D95   D(26,21,23,24)        -52.6513         -DE/DX =    0.0                 !
 ! D96   D(26,21,23,32)       -171.9337         -DE/DX =    0.0                 !
 ! D97   D(17,21,26,28)        -43.3734         -DE/DX =    0.0                 !
 ! D98   D(17,21,26,29)       -167.283          -DE/DX =    0.0                 !
 ! D99   D(17,21,26,38)         75.3766         -DE/DX =    0.0                 !
 ! D100  D(20,21,26,28)       -158.837          -DE/DX =    0.0                 !
 ! D101  D(20,21,26,29)         77.2534         -DE/DX =    0.0                 !
 ! D102  D(20,21,26,38)        -40.087          -DE/DX =    0.0                 !
 ! D103  D(23,21,26,28)         73.398          -DE/DX =    0.0                 !
 ! D104  D(23,21,26,29)        -50.5116         -DE/DX =    0.0                 !
 ! D105  D(23,21,26,38)       -167.852          -DE/DX =    0.0                 !
 ! D106  D(31,25,29,26)       -176.9952         -DE/DX =    0.0                 !
 ! D107  D(31,25,29,30)          0.7664         -DE/DX =    0.0                 !
 ! D108  D(21,26,28,16)       -150.8856         -DE/DX =    0.0                 !
 ! D109  D(21,26,28,39)        -29.6367         -DE/DX =    0.0                 !
 ! D110  D(21,26,28,40)         86.6325         -DE/DX =    0.0                 !
 ! D111  D(29,26,28,16)        -22.1411         -DE/DX =    0.0                 !
 ! D112  D(29,26,28,39)         99.1078         -DE/DX =    0.0                 !
 ! D113  D(29,26,28,40)       -144.623          -DE/DX =    0.0                 !
 ! D114  D(38,26,28,16)         89.5375         -DE/DX =    0.0                 !
 ! D115  D(38,26,28,39)       -149.2136         -DE/DX =    0.0                 !
 ! D116  D(38,26,28,40)        -32.9444         -DE/DX =    0.0                 !
 ! D117  D(21,26,29,25)        -44.7322         -DE/DX =    0.0                 !
 ! D118  D(21,26,29,30)        137.5014         -DE/DX =    0.0                 !
 ! D119  D(28,26,29,25)       -171.662          -DE/DX =    0.0                 !
 ! D120  D(28,26,29,30)         10.5716         -DE/DX =    0.0                 !
 ! D121  D(38,26,29,25)         74.8486         -DE/DX =    0.0                 !
 ! D122  D(38,26,29,30)       -102.9178         -DE/DX =    0.0                 !
 ! D123  D(25,29,30,16)       -170.6565         -DE/DX =    0.0                 !
 ! D124  D(26,29,30,16)          6.9616         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 Lowest energy point so far.  Saving SCF results.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Largest change from initial coordinates is atom    8       0.000 Angstoms.
 Leave Link  103 at Mon Aug  2 21:08:08 2021, MaxMem=  4294967296 cpu:         8.6
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.976527    0.052620   -0.635687
      2          6           0       -3.459914    1.522585   -0.575027
      3          6           0       -4.871926    1.656094   -0.013552
      4          1           0       -5.567928    0.970075   -0.489008
      5          1           0       -5.234452    2.661018   -0.198366
      6          1           0       -4.903895    1.508183    1.062355
      7          6           0       -2.489550    2.446571    0.153387
      8          1           0       -1.496035    2.441470   -0.283318
      9          1           0       -2.399510    2.185982    1.204852
     10          1           0       -2.857016    3.465598    0.100766
     11          6           0       -2.754373   -0.552392    0.735037
     12          8           0       -1.640163   -0.780380    1.159012
     13          7           0       -1.707062   -0.068877   -1.375221
     14          1           0       -1.750371   -0.857512   -2.003922
     15          1           0       -1.564593    0.743205   -1.955650
     16         29           0       -0.117916   -0.531009   -0.139922
     17          1           0        3.694226    1.419301   -1.686103
     18          1           0        5.423607   -0.176204   -0.936887
     19          1           0        5.371839    0.515490    0.680032
     20          6           0        5.195755    0.720946   -0.368919
     21          6           0        3.767413    1.188467   -0.625621
     22          1           0        3.549833    2.297068    1.228399
     23          6           0        3.438301    2.454611    0.159480
     24          1           0        2.429006    2.812562   -0.024979
     25          8           0        3.387785   -0.356762    1.823948
     26          6           0        2.725226    0.070484   -0.420135
     27          1           0        5.888004    1.496667   -0.679930
     28          7           0        1.452740    0.336720   -1.118722
     29          6           0        2.380469   -0.257645    1.013786
     30          8           0        1.236067   -0.457004    1.373353
     31          1           0        3.091835   -0.612176    2.702301
     32          1           0        4.116866    3.250218   -0.128381
     33         17           0        0.231944   -2.830099   -0.860566
     34          1           0       -3.504090    1.821836   -1.619791
     35          1           0       -3.743620   -0.531933   -1.133711
     36          8           0       -3.775579   -0.831584    1.490417
     37          1           0       -4.618199   -0.657355    1.070913
     38          1           0        3.125684   -0.855880   -0.823595
     39          1           0        1.298569    1.332672   -1.185098
     40          1           0        1.512879   -0.002453   -2.066243
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.548593   0.000000
     3  C    2.559437   1.525404   0.000000
     4  H    2.752925   2.180915   1.086784   0.000000
     5  H    3.477530   2.141702   1.084183   1.747846   0.000000
     6  H    2.952416   2.183188   1.086497   1.771222   1.740033
     7  C    2.567253   1.525104   2.515639   3.474064   2.775645
     8  H    2.832424   2.187753   3.476525   4.334469   3.745822
     9  H    2.876068   2.175436   2.806801   3.792949   3.198683
    10  H    3.493575   2.143707   2.710578   3.731556   2.527653
    11  C    1.514687   2.553348   3.149893   3.425242   4.165097
    12  O    2.387614   3.409110   4.213740   4.605149   5.157966
    13  N    1.474182   2.499110   3.853055   4.095251   4.613003
    14  H    2.050333   3.260236   4.474807   4.495418   5.270570
    15  H    2.052503   2.470991   3.942533   4.269567   4.498213
    16  Cu   2.959402   3.946583   5.234501   5.663722   6.030870
    17  H    6.889857   7.240641   8.731120   9.349991   9.136548
    18  H    8.408646   9.051728  10.497993  11.060217  11.053934
    19  H    8.464076   8.977153  10.330380  11.011440  10.856716
    20  C    8.203903   8.695154  10.117262  10.767235  10.610475
    21  C    6.838931   7.235223   8.673608   9.338894   9.131513
    22  H    7.148828   7.279335   8.536938   9.372511   8.906839
    23  C    6.895786   6.999539   8.350296   9.150767   8.682586
    24  H    6.100003   6.053592   7.391966   8.219552   7.666917
    25  O    6.835339   7.495199   8.697748   9.344253   9.356266
    26  C    5.705854   6.355198   7.771498   8.342087   8.373561
    27  H    8.981489   9.348543  10.781724  11.469618  11.193598
    28  N    4.464576   5.082917   6.554659   7.077249   7.139184
    29  C    5.613772   6.309011   7.570671   8.181852   8.244691
    30  O    4.694881   5.455932   6.610315   7.197172   7.352549
    31  H    6.957667   7.630432   8.714493   9.363731   9.405037
    32  H    7.797321   7.784074   9.129775   9.956121   9.370123
    33  Cl   4.319135   5.714648   6.847835   6.943910   7.776398
    34  H    2.092106   1.087674   2.116235   2.502717   2.391407
    35  H    1.085432   2.147943   2.704680   2.449443   3.645873
    36  O    2.437339   3.147668   3.106838   3.221275   4.144704
    37  H    2.472172   2.966965   2.567584   2.446194   3.605889
    38  H    6.172330   7.006353   8.421873   8.889598   9.091279
    39  H    4.496313   4.801189   6.289048   6.911208   6.739325
    40  H    4.712143   5.410927   6.908694   7.319242   7.490629
                    6          7          8          9         10
     6  H    0.000000
     7  C    2.745151   0.000000
     8  H    3.780922   1.085269   0.000000
     9  H    2.598396   1.087011   1.759600   0.000000
    10  H    2.990960   1.084535   1.746032   1.750924   0.000000
    11  C    2.995589   3.066305   3.403479   2.800954   4.069039
    12  O    3.987331   3.485104   3.532903   3.062354   4.541910
    13  N    4.318407   3.045720   2.745656   3.495805   3.999181
    14  H    4.994325   4.014640   3.729403   4.469952   4.933929
    15  H    4.565576   2.864444   2.384428   3.573159   3.648373
    16  Cu   5.339417   3.817939   3.279544   3.794223   4.851130
    17  H    9.027159   6.532847   5.472791   6.788154   7.092179
    18  H   10.653235   8.407479   7.427033   8.447966   9.105392
    19  H   10.330650   8.112205   7.197578   7.966169   8.760864
    20  C   10.230895   7.893953   6.909963   7.893740   8.520613
    21  C    8.839857   6.429562   5.421353   6.509732   7.042444
    22  H    8.492080   6.136135   5.269433   5.950427   6.609443
    23  C    8.444119   5.927860   4.954182   5.936750   6.376250
    24  H    7.526961   4.935378   3.950999   5.021917   5.327691
    25  O    8.532878   6.722538   6.010189   6.351505   7.521790
    26  C    7.903685   5.759219   4.843484   5.777442   6.554354
    27  H   10.931641   8.472316   7.454796   8.527042   8.997864
    28  N    6.821747   4.648804   3.717949   4.864010   5.463609
    29  C    7.495496   5.636502   4.898467   5.371780   6.490562
    30  O    6.454286   4.878451   4.313942   4.497909   5.810302
    31  H    8.433092   6.856001   6.267952   6.342469   7.667141
    32  H    9.264268   6.661079   5.672983   6.735968   6.980969
    33  Cl   6.992507   6.023112   5.577505   6.029226   7.078251
    34  H    3.041667   2.136292   2.490460   3.054719   2.465963
    35  H    3.214190   3.478620   3.823079   3.829174   4.276711
    36  O    2.632650   3.766672   4.365242   3.328786   4.608759
    37  H    2.184319   3.873933   4.602669   3.609028   4.587122
    38  H    8.580195   6.587225   5.703043   6.625352   7.437897
    39  H    6.599425   4.169192   3.138862   4.485063   4.844761
    40  H    7.296926   5.190753   4.266749   5.549423   5.984922
                   11         12         13         14         15
    11  C    0.000000
    12  O    1.213753   0.000000
    13  N    2.404961   2.633068   0.000000
    14  H    2.933090   3.165793   1.009498   0.000000
    15  H    3.214645   3.468161   1.008302   1.612184   0.000000
    16  Cu   2.777934   2.016594   2.065167   2.499202   2.648276
    17  H    7.164769   6.433427   5.611170   5.910036   5.308949
    18  H    8.355609   7.392880   7.144935   7.284827   7.121666
    19  H    8.196263   7.146809   7.394348   7.733991   7.423797
    20  C    8.126786   7.163681   7.020352   7.308449   6.944099
    21  C    6.885904   6.025210   5.666806   6.044145   5.513395
    22  H    6.935837   6.034199   6.325463   6.963579   6.221737
    23  C    6.908151   6.103690   5.932795   6.524782   5.694878
    24  H    6.226392   5.556006   5.218515   5.903630   4.894748
    25  O    6.241002   5.089386   6.022875   6.426818   6.326242
    26  C    5.634572   4.719565   4.536164   4.837409   4.605747
    27  H    8.993968   8.077125   7.785845   8.101845   7.598445
    28  N    4.682600   4.000254   3.196037   3.531245   3.157527
    29  C    5.150843   4.057071   4.738238   5.150752   5.038131
    30  O    4.042296   2.902277   4.045653   4.526058   4.512921
    31  H    6.168618   4.980144   6.320662   6.756899   6.724276
    32  H    7.900586   7.144682   6.818294   7.403754   6.473253
    33  Cl   4.080685   3.432904   3.413057   3.021247   4.146716
    34  H    3.426988   4.238809   2.619908   3.225212   2.244525
    35  H    2.114532   3.121352   2.102455   2.199161   2.655131
    36  O    1.300542   2.161586   3.615573   4.038879   4.386775
    37  H    1.896754   2.981878   3.847674   4.209407   4.521743
    38  H    6.090690   5.162337   4.927383   5.016880   5.083042
    39  H    4.864846   4.312306   3.321792   3.842319   3.023064
    40  H    5.134106   4.577020   3.293925   3.373990   3.168449
                   16         17         18         19         20
    16  Cu   0.000000
    17  H    4.552671   0.000000
    18  H    5.609770   2.469356   0.000000
    19  H    5.648442   3.038068   1.759417   0.000000
    20  C    5.463967   2.115954   1.085994   1.083289   0.000000
    21  C    4.276480   1.087779   2.168454   2.175273   1.524675
    22  H    4.829359   3.047236   3.783724   2.606613   2.782920
    23  C    4.652983   2.131558   3.473420   2.787424   2.524568
    24  H    4.204699   2.510237   4.328040   3.799190   3.485406
    25  O    4.022075   3.945727   3.435023   2.450681   3.039552
    26  C    2.919550   2.088287   2.758468   2.900510   2.555237
    27  H    6.361930   2.414753   1.755047   1.754603   1.085209
    28  N    2.044007   2.553069   4.007984   4.315879   3.836665
    29  C    2.765447   3.439114   3.615584   3.107640   3.285628
    30  O    2.031932   4.350096   4.790777   4.304770   4.483548
    31  H    4.288044   4.873178   4.344067   3.249557   3.954249
    32  H    5.677252   2.440774   3.755213   3.115642   2.760268
    33  Cl   2.434655   5.543132   5.831153   6.323364   6.122994
    34  H    4.380875   7.209867   9.174001   9.261633   8.857988
    35  H    3.759434   7.709345   9.176237   9.352986   9.059086
    36  O    4.015825   8.423464   9.536580   9.281519   9.292595
    37  H    4.662042   9.000558  10.251860  10.066241  10.014316
    38  H    3.330749   2.498721   2.399009   3.030967   2.641648
    39  H    2.563616   2.449017   4.399347   4.553902   4.028451
    40  H    2.578677   2.631381   4.074240   4.764647   4.119198
                   21         22         23         24         25
    21  C    0.000000
    22  H    2.171112   0.000000
    23  C    1.525719   1.086208   0.000000
    24  H    2.188559   1.758677   1.086660   0.000000
    25  O    2.921000   2.724656   3.267541   3.792414   0.000000
    26  C    1.542162   2.890557   2.555091   2.786196   2.378536
    27  H    2.143558   3.122404   2.761034   3.758352   3.994459
    28  N    2.515220   3.708064   3.172021   2.877353   3.589516
    29  C    2.588920   2.817806   3.034004   3.241537   1.296485
    30  O    3.620937   3.599922   3.847184   3.750800   2.200676
    31  H    3.843668   3.293304   3.998895   4.427892   0.961419
    32  H    2.149461   1.752391   1.084576   1.746742   4.165748
    33  Cl   5.357575   6.454456   6.264932   6.112684   4.825282
    34  H    7.366430   7.622064   7.194651   6.223069   8.006470
    35  H    7.722276   8.171736   7.884908   7.107478   7.722394
    36  O    8.090423   7.969867   8.038068   7.353441   7.186827
    37  H    8.752358   8.687357   8.684598   7.931230   8.046937
    38  H    2.151828   3.785718   3.467494   3.818457   2.706899
    39  H    2.535547   3.438491   2.764976   2.194046   4.034026
    40  H    2.928584   4.504625   3.833830   3.595881   4.332943
                   26         27         28         29         30
    26  C    0.000000
    27  H    3.479175   0.000000
    28  N    1.475848   4.605386   0.000000
    29  C    1.510846   4.271895   2.400321   0.000000
    30  O    2.390071   5.447322   2.624382   1.216013   0.000000
    31  H    3.217147   4.868805   4.264652   1.866231   2.287806
    32  H    3.483172   2.552661   4.070235   4.077343   4.929270
    33  Cl   3.850171   7.123521   3.403782   3.840166   3.410313
    34  H    6.581093   9.444602   5.198731   6.774068   6.051538
    35  H    6.535906   9.853391   5.268486   6.495494   5.575685
    36  O    6.835525  10.174281   5.958847   6.201089   5.026988
    37  H    7.528537  10.866718   6.529854   7.010306   5.865496
    38  H    1.086875   3.631188   2.075605   2.071038   2.925121
    39  H    2.052715   4.620065   1.009997   2.921422   3.122902
    40  H    2.045673   4.828141   1.008192   3.210049   3.480526
                   31         32         33         34         35
    31  H    0.000000
    32  H    4.897095   0.000000
    33  Cl   5.078600   7.252515   0.000000
    34  H    8.252946   7.895793   6.014555   0.000000
    35  H    7.838678   8.780808   4.600140   2.415342   0.000000
    36  O    6.976975   9.031739   5.057808   4.097284   2.641375
    37  H    7.880869   9.644107   5.654672   3.824593   2.375076
    38  H    3.534470   4.280865   3.503233   7.194303   6.883927
    39  H    4.702139   3.568814   4.309486   4.847038   5.376157
    40  H    5.060027   4.595207   3.330170   5.356989   5.364769
                   36         37         38         39         40
    36  O    0.000000
    37  H    0.957261   0.000000
    38  H    7.278920   7.974729   0.000000
    39  H    6.131016   6.637615   2.873812   0.000000
    40  H    6.426903   6.918147   2.207635   1.613972   0.000000
 Stoichiometry    C10H22ClCuN2O4(1+,2)
 Framework group  C1[X(C10H22ClCuN2O4)]
 Deg. of freedom   114
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 9.42D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0       -2.976527    0.052620   -0.635687
      2          6           0       -3.459914    1.522585   -0.575027
      3          6           0       -4.871926    1.656094   -0.013552
      4          1           0       -5.567928    0.970075   -0.489008
      5          1           0       -5.234452    2.661018   -0.198366
      6          1           0       -4.903895    1.508183    1.062355
      7          6           0       -2.489550    2.446571    0.153387
      8          1           0       -1.496035    2.441470   -0.283318
      9          1           0       -2.399510    2.185982    1.204852
     10          1           0       -2.857016    3.465598    0.100766
     11          6           0       -2.754373   -0.552392    0.735037
     12          8           0       -1.640163   -0.780380    1.159012
     13          7           0       -1.707062   -0.068877   -1.375221
     14          1           0       -1.750371   -0.857512   -2.003922
     15          1           0       -1.564593    0.743205   -1.955650
     16         29           0       -0.117916   -0.531009   -0.139922
     17          1           0        3.694226    1.419301   -1.686103
     18          1           0        5.423607   -0.176204   -0.936887
     19          1           0        5.371839    0.515490    0.680032
     20          6           0        5.195755    0.720946   -0.368919
     21          6           0        3.767413    1.188467   -0.625621
     22          1           0        3.549833    2.297068    1.228399
     23          6           0        3.438301    2.454611    0.159480
     24          1           0        2.429006    2.812562   -0.024979
     25          8           0        3.387785   -0.356762    1.823948
     26          6           0        2.725226    0.070484   -0.420135
     27          1           0        5.888004    1.496667   -0.679930
     28          7           0        1.452740    0.336720   -1.118722
     29          6           0        2.380469   -0.257645    1.013786
     30          8           0        1.236067   -0.457004    1.373353
     31          1           0        3.091835   -0.612176    2.702301
     32          1           0        4.116866    3.250218   -0.128381
     33         17           0        0.231944   -2.830099   -0.860566
     34          1           0       -3.504090    1.821836   -1.619791
     35          1           0       -3.743620   -0.531933   -1.133711
     36          8           0       -3.775579   -0.831584    1.490417
     37          1           0       -4.618199   -0.657355    1.070913
     38          1           0        3.125684   -0.855880   -0.823595
     39          1           0        1.298569    1.332672   -1.185098
     40          1           0        1.512879   -0.002453   -2.066243
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.5555897      0.1907709      0.1689740
 Leave Link  202 at Mon Aug  2 21:08:08 2021, MaxMem=  4294967296 cpu:         1.1
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l716.exe)
 Rotating derivatives to standard orientation.
 Dipole        =-1.55707838D+00 4.80786452D+00-1.62740966D+00
 Polarizability= 2.46142330D+02-7.07218907D-01 2.05396242D+02
                 5.20848554D-02-2.28001187D+00 1.98584719D+02
 Full mass-weighted force constant matrix:
 Low frequencies ---  -15.3857   -0.0047    0.0020    0.0071    2.4150   12.9790
 Low frequencies ---   24.0181   33.2817   51.0764
 Diagonal vibrational polarizability:
      635.4064553     236.9687508     197.3906478
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     18.1609                32.1557                51.0471
 Red. masses --      4.2644                 4.8853                 8.7747
 Frc consts  --      0.0008                 0.0030                 0.0135
 IR Inten    --      3.9139                 1.9424                22.8726
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.03   0.01     0.00   0.04  -0.01    -0.06   0.00   0.03
     2   6     0.08   0.05   0.01     0.05   0.06   0.09     0.04   0.04  -0.02
     3   6     0.09   0.10   0.04     0.08   0.07   0.15     0.07   0.16   0.04
     4   1     0.06   0.12   0.06     0.04   0.12   0.14     0.01   0.17   0.10
     5   1     0.12   0.11   0.04     0.10   0.09   0.22     0.13   0.17  -0.01
     6   1     0.11   0.10   0.04     0.11   0.01   0.14     0.11   0.22   0.05
     7   6     0.12   0.02  -0.01     0.11  -0.02   0.12     0.12   0.02  -0.10
     8   1     0.11  -0.02  -0.03     0.08  -0.01   0.07     0.09  -0.02  -0.16
     9   1     0.14   0.02  -0.01     0.15  -0.10   0.09     0.18   0.03  -0.10
    10   1     0.16   0.03   0.00     0.13  -0.01   0.21     0.16   0.03  -0.09
    11   6     0.02   0.03   0.01    -0.02  -0.06  -0.06    -0.05   0.04   0.05
    12   8     0.02  -0.01   0.00    -0.03  -0.11  -0.07    -0.04  -0.07  -0.01
    13   7     0.01  -0.02  -0.01    -0.01   0.05  -0.02    -0.09  -0.12   0.00
    14   1    -0.02  -0.02   0.00    -0.03   0.07  -0.06    -0.15  -0.17   0.07
    15   1     0.03  -0.02  -0.01     0.00   0.07   0.01    -0.08  -0.18  -0.09
    16  29     0.02  -0.07  -0.02    -0.02  -0.03  -0.03    -0.06  -0.04  -0.02
    17   1    -0.04   0.07   0.02     0.03  -0.17  -0.06    -0.09   0.06   0.03
    18   1     0.08   0.24   0.13    -0.02  -0.14   0.09    -0.08   0.03  -0.05
    19   1    -0.06   0.27   0.11    -0.03  -0.01   0.04    -0.07  -0.03  -0.02
    20   6    -0.03   0.23   0.10    -0.01  -0.09   0.02    -0.08   0.01  -0.01
    21   6    -0.07   0.09   0.03     0.01  -0.07  -0.04    -0.08   0.01   0.02
    22   1    -0.27   0.09   0.01     0.04   0.11  -0.15    -0.09  -0.07   0.07
    23   6    -0.22   0.07   0.00     0.04   0.01  -0.16    -0.09  -0.02   0.08
    24   1    -0.24  -0.01  -0.06     0.04   0.01  -0.19    -0.09  -0.02   0.09
    25   8     0.00   0.02   0.01    -0.10   0.24   0.12    -0.05  -0.14  -0.06
    26   6     0.03   0.00   0.00    -0.02  -0.03   0.04    -0.08   0.00  -0.02
    27   1    -0.09   0.29   0.11     0.02  -0.13  -0.03    -0.09   0.02   0.02
    28   7     0.03  -0.11  -0.05     0.00  -0.07  -0.01    -0.08   0.04   0.00
    29   6     0.01  -0.02  -0.01    -0.06   0.11   0.06    -0.07  -0.05  -0.03
    30   8     0.01  -0.06  -0.03    -0.07   0.09   0.03    -0.07   0.01   0.00
    31   1    -0.01   0.01   0.00    -0.13   0.31   0.13    -0.04  -0.16  -0.06
    32   1    -0.27   0.12   0.03     0.05  -0.03  -0.24    -0.09  -0.01   0.12
    33  17    -0.10  -0.08  -0.01     0.06  -0.01  -0.02     0.37   0.02  -0.01
    34   1     0.07   0.05   0.01     0.03   0.12   0.11     0.02  -0.01  -0.03
    35   1     0.00   0.06   0.02    -0.03   0.11  -0.05    -0.11   0.03   0.09
    36   8     0.02   0.07   0.03    -0.03  -0.09  -0.08    -0.03   0.18   0.12
    37   1     0.02   0.10   0.04    -0.02  -0.04  -0.07    -0.04   0.25   0.17
    38   1     0.13   0.03   0.02    -0.03  -0.07   0.14    -0.09   0.02  -0.06
    39   1     0.00  -0.12  -0.14     0.01  -0.08  -0.08    -0.07   0.04   0.03
    40   1     0.06  -0.20  -0.02     0.04  -0.13   0.01    -0.09   0.06  -0.01
                      4                      5                      6
                      A                      A                      A
 Frequencies --     54.4142                64.3330                74.9481
 Red. masses --      8.4493                 3.5845                 4.0967
 Frc consts  --      0.0147                 0.0087                 0.0136
 IR Inten    --     15.0170                 6.8587                 2.4314
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.05   0.08    -0.02  -0.08   0.00    -0.02   0.02   0.03
     2   6    -0.05  -0.06  -0.04     0.02  -0.07  -0.02    -0.10   0.00   0.04
     3   6    -0.07  -0.04  -0.10     0.10  -0.02   0.17    -0.10  -0.08   0.06
     4   1    -0.04  -0.10  -0.06     0.02  -0.02   0.30    -0.07  -0.12   0.06
     5   1    -0.08  -0.06  -0.20     0.09  -0.02   0.19    -0.16  -0.10   0.06
     6   1    -0.10   0.06  -0.09     0.26   0.01   0.18    -0.09  -0.08   0.06
     7   6    -0.08   0.02  -0.09     0.13  -0.04  -0.21    -0.13   0.04   0.03
     8   1    -0.06  -0.03  -0.04     0.05  -0.01  -0.37    -0.12   0.04   0.05
     9   1    -0.14   0.12  -0.06     0.31  -0.02  -0.22    -0.15   0.07   0.04
    10   1    -0.08   0.01  -0.22     0.09  -0.05  -0.16    -0.15   0.03  -0.01
    11   6     0.04   0.06   0.12     0.00  -0.03   0.02     0.05   0.03   0.02
    12   8     0.06  -0.01   0.06     0.02   0.07   0.03     0.07   0.04  -0.03
    13   7    -0.02  -0.08   0.05    -0.04  -0.13  -0.02    -0.03   0.09  -0.01
    14   1    -0.03  -0.10   0.09    -0.02  -0.23   0.10    -0.04   0.15  -0.08
    15   1    -0.04  -0.10   0.02    -0.10  -0.21  -0.15    -0.04   0.14   0.05
    16  29     0.01  -0.06   0.01    -0.01   0.07   0.00     0.01   0.04  -0.07
    17   1     0.06  -0.08   0.01     0.06  -0.02   0.03     0.14  -0.15   0.00
    18   1    -0.01  -0.11   0.10     0.02  -0.04   0.10     0.10  -0.08   0.34
    19   1     0.01  -0.04   0.07    -0.02  -0.02   0.09    -0.07   0.12   0.25
    20   6     0.02  -0.08   0.06     0.01  -0.03   0.08     0.02  -0.01   0.21
    21   6     0.04  -0.03   0.02     0.02  -0.01   0.03     0.04  -0.07   0.02
    22   1     0.08   0.07  -0.03    -0.03  -0.01   0.02    -0.21   0.03  -0.07
    23   6     0.08   0.02  -0.04     0.01  -0.01   0.02    -0.08  -0.03  -0.09
    24   1     0.09   0.03  -0.05     0.02   0.01  -0.02    -0.06  -0.05  -0.24
    25   8    -0.06   0.22   0.13    -0.04  -0.04   0.01    -0.04  -0.11   0.00
    26   6     0.01   0.01   0.06     0.00   0.00   0.00     0.04  -0.08  -0.01
    27   1     0.06  -0.12   0.03     0.03  -0.04   0.09     0.03  -0.03   0.18
    28   7     0.02   0.00   0.04     0.02   0.02  -0.02     0.07  -0.10  -0.08
    29   6    -0.02   0.05   0.07    -0.02   0.01   0.00    -0.02  -0.03  -0.01
    30   8    -0.02  -0.09   0.01    -0.04   0.05  -0.01    -0.04   0.08  -0.02
    31   1    -0.08   0.21   0.12    -0.06  -0.03   0.00    -0.08  -0.06   0.01
    32   1     0.10  -0.02  -0.09     0.03  -0.02   0.05    -0.05  -0.04  -0.05
    33  17    -0.03   0.02  -0.30    -0.06   0.05  -0.04     0.05   0.01   0.03
    34   1    -0.03  -0.14  -0.07    -0.12  -0.13  -0.03    -0.13   0.00   0.04
    35   1     0.00  -0.12   0.15    -0.05  -0.07   0.04     0.00  -0.02   0.05
    36   8     0.08   0.21   0.23     0.02  -0.10   0.01     0.09   0.02   0.07
    37   1     0.06   0.23   0.28     0.01  -0.18   0.00     0.07   0.01   0.12
    38   1    -0.01  -0.02   0.10     0.00   0.00   0.01     0.07  -0.09   0.03
    39   1     0.00   0.00   0.05     0.05   0.02  -0.07     0.09  -0.11  -0.17
    40   1     0.04   0.01   0.04     0.01  -0.03  -0.01     0.09  -0.19  -0.05
                      7                      8                      9
                      A                      A                      A
 Frequencies --     82.2700               106.6371               118.3713
 Red. masses --      6.3643                 3.0046                 3.1459
 Frc consts  --      0.0254                 0.0201                 0.0260
 IR Inten    --      6.6899                 2.3683                 2.0715
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.03   0.00  -0.02    -0.01  -0.06   0.01    -0.01   0.02   0.01
     2   6     0.03   0.00  -0.03     0.09  -0.03   0.02    -0.02   0.02  -0.01
     3   6     0.01   0.01  -0.09     0.03   0.03  -0.15     0.00   0.01   0.06
     4   1     0.02   0.02  -0.13     0.05   0.09  -0.28    -0.02   0.00   0.10
     5   1     0.02   0.01  -0.09     0.11   0.06  -0.14    -0.02   0.01   0.05
     6   1    -0.04  -0.01  -0.09    -0.12  -0.03  -0.16     0.05   0.03   0.06
     7   6     0.01   0.00   0.00     0.07  -0.14   0.21    -0.01   0.05  -0.07
     8   1     0.02   0.01   0.03     0.09  -0.11   0.27    -0.02   0.04  -0.09
     9   1    -0.02   0.00   0.00    -0.02  -0.26   0.18     0.02   0.10  -0.06
    10   1     0.01   0.00   0.00     0.10  -0.12   0.30    -0.02   0.05  -0.10
    11   6    -0.04  -0.01  -0.01     0.00  -0.02   0.02    -0.03   0.00   0.00
    12   8    -0.06   0.01   0.06     0.00   0.02   0.03    -0.04  -0.01   0.02
    13   7     0.06   0.01   0.05    -0.03  -0.13  -0.01     0.01   0.03   0.03
    14   1     0.12  -0.01   0.08    -0.03  -0.22   0.10     0.00   0.06  -0.01
    15   1     0.07   0.00   0.04    -0.06  -0.20  -0.12     0.03   0.05   0.07
    16  29    -0.01   0.05   0.15    -0.01   0.03  -0.01    -0.01  -0.03   0.01
    17   1    -0.04  -0.17  -0.10     0.10  -0.04  -0.02     0.14  -0.09  -0.05
    18   1     0.04   0.00   0.13     0.00  -0.08   0.20    -0.01  -0.16   0.39
    19   1    -0.02   0.22   0.03    -0.05   0.08   0.13    -0.05   0.24   0.22
    20   6    -0.02   0.06   0.00     0.00  -0.02   0.11     0.01  -0.01   0.16
    21   6    -0.05  -0.07  -0.08     0.03   0.00  -0.01     0.04   0.01  -0.02
    22   1    -0.18   0.08  -0.18    -0.07   0.06  -0.06    -0.08   0.19  -0.15
    23   6    -0.16  -0.02  -0.20     0.01   0.04  -0.07     0.05   0.10  -0.17
    24   1    -0.17  -0.09  -0.26     0.04   0.08  -0.16     0.10   0.18  -0.31
    25   8     0.09  -0.10  -0.03    -0.03  -0.04  -0.03     0.03  -0.01  -0.03
    26   6     0.01  -0.11   0.00    -0.01   0.03  -0.03    -0.01   0.07  -0.01
    27   1    -0.08   0.07  -0.10     0.04  -0.07   0.06     0.06  -0.12   0.00
    28   7    -0.01  -0.17   0.01    -0.01   0.07  -0.02    -0.03   0.14   0.05
    29   6     0.05  -0.05   0.03    -0.02   0.01  -0.04     0.02  -0.04  -0.03
    30   8     0.05   0.04   0.10    -0.03   0.03  -0.04     0.04  -0.18  -0.04
    31   1     0.12  -0.06   0.00    -0.04  -0.05  -0.04     0.05  -0.11  -0.06
    32   1    -0.20   0.00  -0.24     0.07   0.00  -0.04     0.14   0.02  -0.17
    33  17     0.05   0.11  -0.14    -0.03   0.01   0.01     0.02  -0.02   0.02
    34   1     0.07   0.00  -0.04     0.24   0.04   0.04    -0.07  -0.01  -0.01
    35   1     0.05   0.01  -0.06    -0.05  -0.02   0.03     0.01   0.02  -0.01
    36   8    -0.09  -0.06  -0.09     0.00   0.02   0.04    -0.06  -0.03  -0.04
    37   1    -0.06  -0.06  -0.14     0.00  -0.01   0.03    -0.04  -0.02  -0.06
    38   1     0.04  -0.11   0.04    -0.03   0.03  -0.04    -0.07   0.07  -0.08
    39   1     0.05  -0.17  -0.16     0.00   0.07   0.00    -0.05   0.14   0.18
    40   1    -0.07  -0.35   0.07    -0.01   0.09  -0.03    -0.05   0.27   0.01
                     10                     11                     12
                      A                      A                      A
 Frequencies --    138.9413               171.2159               176.9406
 Red. masses --      8.4199                 5.6983                 7.1236
 Frc consts  --      0.0958                 0.0984                 0.1314
 IR Inten    --      6.3015                 0.4134                12.0376
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01   0.01     0.13   0.03   0.01    -0.09   0.03   0.06
     2   6     0.01   0.02   0.02     0.09   0.02  -0.01    -0.05   0.05   0.02
     3   6     0.00  -0.01  -0.01     0.07  -0.06  -0.04    -0.05   0.11  -0.01
     4   1     0.01   0.04  -0.10     0.12  -0.07  -0.08    -0.09   0.19  -0.06
     5   1     0.01   0.01   0.08     0.03  -0.07  -0.02     0.02   0.15   0.05
     6   1    -0.04  -0.13  -0.03     0.05  -0.10  -0.05    -0.09   0.03  -0.02
     7   6    -0.01   0.00   0.09     0.03   0.08  -0.01    -0.05   0.07  -0.01
     8   1     0.02  -0.02   0.14     0.06   0.07   0.06     0.00  -0.10   0.11
     9   1    -0.07  -0.02   0.09    -0.04   0.16   0.02    -0.20   0.22   0.04
    10   1     0.01   0.00   0.08     0.01   0.07  -0.11     0.05   0.10  -0.21
    11   6     0.00   0.11   0.04     0.14   0.04   0.02    -0.10   0.03   0.06
    12   8     0.02   0.45   0.17     0.14   0.15   0.07    -0.09   0.16   0.11
    13   7    -0.01  -0.02   0.01     0.11   0.06  -0.01    -0.09  -0.06   0.06
    14   1    -0.04  -0.02   0.00     0.08   0.14  -0.11    -0.16  -0.06   0.06
    15   1     0.02  -0.03   0.01     0.15   0.13   0.09    -0.04  -0.08   0.05
    16  29    -0.02   0.01  -0.01     0.02  -0.06   0.00    -0.01  -0.13  -0.01
    17   1    -0.03   0.02   0.02    -0.13  -0.03  -0.02     0.14   0.09   0.03
    18   1     0.03   0.07  -0.15    -0.23  -0.14   0.03     0.13   0.06   0.05
    19   1    -0.01  -0.14  -0.06    -0.13  -0.01  -0.02     0.06   0.01   0.06
    20   6    -0.01  -0.01  -0.04    -0.15  -0.08  -0.03     0.10   0.04   0.06
    21   6    -0.02  -0.03   0.00    -0.12   0.00  -0.02     0.11   0.06   0.02
    22   1    -0.02  -0.11   0.05    -0.07   0.06  -0.05     0.07   0.00   0.06
    23   6    -0.06  -0.08   0.06    -0.06   0.04  -0.05     0.14   0.05   0.06
    24   1    -0.08  -0.12   0.10    -0.04   0.08  -0.06     0.17   0.10   0.01
    25   8    -0.08   0.19   0.05    -0.09  -0.12  -0.01     0.05  -0.07  -0.06
    26   6     0.01  -0.06  -0.03    -0.14   0.04   0.03     0.09   0.05  -0.03
    27   1    -0.03   0.05   0.07    -0.10  -0.15  -0.10     0.12   0.05   0.11
    28   7     0.03  -0.08  -0.07    -0.13   0.10   0.06     0.08  -0.04  -0.05
    29   6    -0.02  -0.07  -0.04    -0.11   0.04   0.04     0.05   0.10  -0.04
    30   8    -0.01  -0.31  -0.12    -0.11   0.14   0.08     0.02   0.31  -0.01
    31   1    -0.11   0.16   0.04    -0.08  -0.13  -0.01     0.03  -0.01  -0.05
    32   1    -0.11  -0.03   0.08    -0.02   0.00  -0.08     0.20   0.02   0.13
    33  17     0.11   0.00   0.00    -0.01  -0.05  -0.04     0.01  -0.06  -0.07
    34   1     0.05   0.06   0.03     0.09   0.00  -0.02    -0.02   0.01   0.01
    35   1    -0.01   0.02   0.02     0.13   0.01   0.02    -0.11   0.05   0.07
    36   8    -0.02  -0.14  -0.08     0.14  -0.09  -0.03    -0.13  -0.14  -0.04
    37   1    -0.01  -0.39  -0.20     0.14  -0.17  -0.06    -0.11  -0.20  -0.11
    38   1     0.04  -0.05  -0.02    -0.19   0.03   0.01     0.13   0.05   0.00
    39   1     0.06  -0.08  -0.16    -0.16   0.11   0.20     0.00  -0.05  -0.05
    40   1     0.02  -0.17  -0.04    -0.11   0.25   0.01     0.11  -0.03  -0.05
                     13                     14                     15
                      A                      A                      A
 Frequencies --    184.3004               196.5924               211.0444
 Red. masses --      4.3069                 3.5825                 4.9410
 Frc consts  --      0.0862                 0.0816                 0.1297
 IR Inten    --     12.0922                 4.0050                42.3744
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04   0.03   0.11     0.07  -0.02  -0.04     0.04   0.01   0.02
     2   6     0.05   0.05   0.00     0.01  -0.05   0.00     0.01   0.00   0.01
     3   6     0.01   0.09  -0.13     0.03  -0.13   0.08     0.01  -0.05   0.02
     4   1     0.04   0.10  -0.19     0.06  -0.22   0.18     0.04  -0.11   0.06
     5   1     0.05   0.10  -0.16    -0.07  -0.18   0.01    -0.05  -0.08  -0.04
     6   1    -0.09   0.08  -0.13     0.12  -0.03   0.09     0.03   0.01   0.03
     7   6    -0.02   0.17  -0.06     0.02  -0.07   0.02    -0.02   0.03   0.01
     8   1     0.05   0.04   0.08    -0.03   0.08  -0.09    -0.03   0.11  -0.03
     9   1    -0.17   0.40   0.01     0.16  -0.21  -0.03     0.04   0.00   0.00
    10   1     0.02   0.17  -0.35    -0.07  -0.09   0.21    -0.08   0.01   0.06
    11   6     0.03  -0.08   0.08    -0.02   0.03  -0.02    -0.02   0.00   0.02
    12   8     0.02  -0.20   0.04    -0.05   0.01   0.06    -0.04  -0.04   0.05
    13   7     0.04   0.01   0.10     0.11   0.05   0.03     0.06   0.01   0.05
    14   1     0.02  -0.01   0.13     0.15   0.13  -0.07     0.08   0.01   0.05
    15   1     0.03  -0.01   0.08     0.15   0.12   0.13     0.07   0.01   0.05
    16  29     0.01   0.05   0.02     0.01  -0.02   0.05    -0.01   0.09   0.04
    17   1     0.06   0.05   0.01     0.09   0.08   0.02    -0.01   0.01  -0.03
    18   1    -0.01  -0.02   0.02    -0.03  -0.08   0.10     0.12   0.24  -0.33
    19   1    -0.09  -0.13   0.06    -0.10  -0.09   0.10    -0.01  -0.25  -0.12
    20   6    -0.02  -0.06   0.07    -0.03  -0.07   0.10     0.04   0.06  -0.07
    21   6     0.00  -0.01   0.00     0.01   0.00   0.01     0.04   0.06  -0.02
    22   1    -0.17  -0.15   0.07    -0.23  -0.18   0.09     0.27   0.22  -0.09
    23   6    -0.05  -0.06   0.07    -0.03  -0.06   0.09     0.10   0.12  -0.08
    24   1    -0.02  -0.03  -0.02     0.04   0.04  -0.06     0.06   0.05   0.04
    25   8    -0.05   0.10  -0.06    -0.01   0.09  -0.11    -0.14  -0.13   0.08
    26   6    -0.02  -0.01  -0.09    -0.02   0.01  -0.10     0.04   0.05   0.03
    27   1     0.01  -0.05   0.16     0.03  -0.10   0.14     0.02   0.19   0.21
    28   7    -0.01   0.01  -0.10    -0.02   0.01  -0.09     0.06  -0.01  -0.04
    29   6    -0.03   0.01  -0.09    -0.01   0.05  -0.10    -0.06  -0.01   0.00
    30   8    -0.03  -0.02  -0.09    -0.01   0.08  -0.06    -0.09  -0.02  -0.09
    31   1    -0.07   0.12  -0.06     0.00   0.14  -0.09    -0.24  -0.20   0.03
    32   1     0.01  -0.06   0.21     0.09  -0.08   0.30     0.03   0.11  -0.27
    33  17     0.00  -0.01   0.02     0.00  -0.03  -0.02     0.03  -0.20  -0.05
    34   1     0.11  -0.06  -0.04    -0.04   0.00   0.02     0.00   0.00   0.01
    35   1     0.04   0.05   0.10     0.12  -0.04  -0.10     0.06   0.01  -0.02
    36   8     0.01  -0.18   0.03    -0.08   0.16  -0.05    -0.06   0.04  -0.01
    37   1     0.02  -0.05   0.07    -0.05   0.15  -0.12    -0.04   0.06  -0.04
    38   1    -0.02  -0.01  -0.09    -0.02   0.01  -0.11     0.08   0.05   0.06
    39   1     0.02   0.01  -0.14    -0.03   0.01  -0.10     0.07  -0.02  -0.14
    40   1    -0.04  -0.05  -0.08    -0.05  -0.01  -0.08     0.08  -0.12   0.00
                     16                     17                     18
                      A                      A                      A
 Frequencies --    219.3828               240.2503               252.2825
 Red. masses --      4.3241                 1.3704                 1.3338
 Frc consts  --      0.1226                 0.0466                 0.0500
 IR Inten    --     43.1377                 2.2323                 5.6618
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06   0.02  -0.03    -0.02   0.00  -0.01     0.02   0.00   0.01
     2   6    -0.03   0.04   0.00    -0.01   0.01   0.00     0.02   0.00   0.01
     3   6    -0.03   0.05   0.01    -0.01   0.02   0.01     0.01  -0.03   0.01
     4   1    -0.05   0.09  -0.03    -0.02   0.04   0.00     0.03  -0.07   0.04
     5   1     0.00   0.07   0.06     0.01   0.03   0.03    -0.02  -0.05  -0.02
     6   1    -0.03  -0.01   0.00    -0.01   0.00   0.01     0.03   0.01   0.02
     7   6    -0.02   0.01   0.02    -0.01   0.00   0.00    -0.01   0.03   0.01
     8   1    -0.03   0.04   0.00    -0.01  -0.01   0.00     0.00   0.02   0.03
     9   1     0.00  -0.03   0.01    -0.01  -0.01   0.00    -0.03   0.06   0.02
    10   1    -0.03   0.01   0.07     0.00   0.00   0.01    -0.02   0.02  -0.03
    11   6     0.00   0.02  -0.05     0.00   0.01  -0.01    -0.01   0.00   0.01
    12   8     0.03   0.04  -0.09     0.01   0.01  -0.02    -0.02  -0.01   0.03
    13   7    -0.07  -0.03  -0.05    -0.02  -0.01  -0.02     0.02  -0.02   0.02
    14   1    -0.07  -0.11   0.04    -0.02  -0.03   0.01     0.01  -0.03   0.03
    15   1    -0.10  -0.09  -0.15    -0.03  -0.03  -0.04     0.02  -0.03   0.00
    16  29    -0.01   0.08   0.03     0.01   0.00   0.01     0.01   0.01  -0.02
    17   1    -0.02   0.01   0.03     0.05  -0.04  -0.01     0.00  -0.05  -0.01
    18   1    -0.16  -0.27   0.35     0.15   0.23  -0.28     0.03  -0.10   0.23
    19   1     0.08   0.36   0.08    -0.20  -0.48   0.01     0.11   0.32   0.05
    20   6    -0.03  -0.03   0.03    -0.01  -0.04   0.07     0.04   0.04   0.01
    21   6    -0.03  -0.02   0.02     0.00  -0.03  -0.01     0.01  -0.05  -0.01
    22   1    -0.20  -0.14   0.07     0.13   0.05  -0.05     0.40   0.02  -0.02
    23   6    -0.03  -0.04   0.07    -0.05  -0.03  -0.04    -0.03  -0.07   0.01
    24   1     0.03   0.06  -0.05    -0.13  -0.17   0.10    -0.19  -0.34   0.37
    25   8     0.11   0.08  -0.05     0.04   0.03  -0.02    -0.01   0.01  -0.01
    26   6    -0.02  -0.01   0.00    -0.01  -0.01  -0.02     0.00  -0.03  -0.01
    27   1    -0.01  -0.20  -0.36    -0.01   0.14   0.54     0.00  -0.02  -0.24
    28   7    -0.05   0.00   0.04    -0.02   0.05   0.04     0.01   0.05   0.01
    29   6     0.05   0.02   0.02     0.03   0.00   0.00    -0.01  -0.01  -0.01
    30   8     0.07   0.02   0.08     0.04   0.02   0.02    -0.01   0.03  -0.01
    31   1     0.20   0.11  -0.02     0.06   0.06  -0.01    -0.01   0.05   0.00
    32   1     0.09  -0.08   0.24    -0.21   0.05  -0.19    -0.35   0.09  -0.28
    33  17     0.03  -0.21  -0.06     0.00  -0.02  -0.01     0.00  -0.01   0.00
    34   1    -0.03   0.06   0.00    -0.01   0.01   0.00     0.01   0.00   0.01
    35   1    -0.09   0.04   0.00    -0.03   0.01   0.00     0.01   0.01   0.01
    36   8     0.06  -0.02   0.00     0.01   0.00   0.00    -0.04   0.02  -0.01
    37   1     0.03  -0.05   0.05     0.01  -0.01   0.01    -0.02   0.02  -0.04
    38   1    -0.05  -0.01  -0.02    -0.05  -0.02  -0.05    -0.04  -0.05  -0.03
    39   1    -0.04   0.01   0.06    -0.02   0.06   0.13     0.02   0.06   0.12
    40   1    -0.07   0.02   0.04    -0.05   0.14   0.00     0.00   0.15  -0.02
                     19                     20                     21
                      A                      A                      A
 Frequencies --    261.0177               270.7238               280.2060
 Red. masses --      2.0445                 2.6076                 3.6632
 Frc consts  --      0.0821                 0.1126                 0.1695
 IR Inten    --     12.6375                24.0379                47.1895
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02  -0.02   0.01    -0.03  -0.02   0.03    -0.05  -0.02  -0.01
     2   6    -0.04  -0.03  -0.03    -0.04  -0.02  -0.01    -0.08  -0.01   0.00
     3   6    -0.04   0.09  -0.07    -0.04   0.08  -0.01    -0.06   0.10   0.04
     4   1    -0.08   0.15  -0.11    -0.08   0.10   0.01    -0.17   0.27  -0.05
     5   1     0.07   0.13  -0.07     0.03   0.09  -0.06     0.10   0.18   0.19
     6   1    -0.10   0.06  -0.07    -0.06   0.11  -0.01    -0.07  -0.05   0.02
     7   6     0.06  -0.12  -0.06     0.01  -0.07  -0.03    -0.03  -0.07  -0.01
     8   1    -0.04   0.03  -0.28    -0.04   0.01  -0.16    -0.01  -0.18   0.03
     9   1     0.32  -0.33  -0.13     0.16  -0.19  -0.07    -0.10  -0.03   0.00
    10   1     0.00  -0.12   0.25    -0.02  -0.07   0.14     0.07  -0.03  -0.07
    11   6     0.02  -0.01   0.03    -0.03  -0.01   0.04    -0.03   0.00  -0.02
    12   8     0.03   0.01   0.01    -0.04   0.01   0.05    -0.02   0.02  -0.03
    13   7     0.01   0.13   0.03     0.01   0.05   0.06    -0.02   0.00   0.02
    14   1     0.04   0.28  -0.15     0.02   0.10   0.00     0.01  -0.03   0.06
    15   1     0.04   0.26   0.22     0.00   0.09   0.12    -0.05  -0.03  -0.02
    16  29    -0.04   0.00   0.01     0.08   0.01  -0.03     0.15   0.00   0.02
    17   1     0.02   0.01   0.01    -0.02  -0.06  -0.03    -0.06   0.06   0.02
    18   1     0.01  -0.02   0.08     0.08   0.06  -0.10    -0.29  -0.21   0.10
    19   1     0.00   0.07   0.04     0.08   0.02  -0.08    -0.13  -0.03   0.03
    20   6     0.01   0.01   0.03     0.04   0.03  -0.07    -0.13  -0.11   0.02
    21   6     0.01   0.01   0.01     0.00  -0.06  -0.03    -0.07   0.05   0.02
    22   1     0.27   0.07   0.00    -0.48  -0.19  -0.01     0.28   0.16   0.00
    23   6     0.04   0.01   0.02    -0.11  -0.09  -0.03     0.00   0.08   0.02
    24   1    -0.03  -0.10   0.21    -0.01   0.04  -0.33    -0.08  -0.05   0.24
    25   8     0.01   0.01  -0.03    -0.04  -0.01   0.07    -0.04  -0.02  -0.03
    26   6     0.00   0.01  -0.01     0.02  -0.04   0.01    -0.05   0.05   0.00
    27   1     0.01  -0.01  -0.01    -0.03   0.09  -0.08    -0.01  -0.26  -0.08
    28   7     0.00  -0.02  -0.01     0.02   0.10   0.06    -0.01  -0.04  -0.08
    29   6     0.00   0.01  -0.02     0.00  -0.01   0.02    -0.04   0.01  -0.01
    30   8     0.00   0.01  -0.01    -0.02   0.03  -0.01    -0.03  -0.04   0.00
    31   1     0.02   0.00  -0.02    -0.09   0.03   0.07    -0.03  -0.08  -0.04
    32   1    -0.10   0.07  -0.16     0.06  -0.13   0.27    -0.15   0.12  -0.21
    33  17     0.00  -0.01   0.00     0.00  -0.02  -0.01     0.00   0.01   0.00
    34   1    -0.01  -0.05  -0.04    -0.04  -0.05  -0.01    -0.09  -0.01   0.00
    35   1     0.05  -0.08   0.00     0.02  -0.06   0.01    -0.03  -0.04  -0.02
    36   8     0.05  -0.06   0.05    -0.06  -0.02   0.01    -0.04   0.02  -0.01
    37   1     0.03  -0.05   0.10    -0.05  -0.01  -0.02    -0.03   0.01  -0.03
    38   1     0.02   0.01  -0.01    -0.07  -0.07  -0.02     0.02   0.07   0.03
    39   1     0.00  -0.02  -0.04     0.04   0.12   0.23    -0.02  -0.06  -0.23
    40   1     0.00  -0.04  -0.01     0.01   0.28  -0.01     0.01  -0.20  -0.03
                     22                     23                     24
                      A                      A                      A
 Frequencies --    289.6942               307.3125               310.2768
 Red. masses --      1.3009                 2.0913                 1.7297
 Frc consts  --      0.0643                 0.1164                 0.0981
 IR Inten    --      3.5844                10.6858                 7.6605
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00  -0.03  -0.03    -0.02   0.05  -0.02    -0.03  -0.01  -0.04
     2   6    -0.01  -0.04  -0.01    -0.02   0.06  -0.01    -0.02  -0.01  -0.01
     3   6     0.01   0.01   0.03    -0.03  -0.02  -0.01    -0.01   0.08   0.02
     4   1    -0.10   0.29  -0.20    -0.04   0.16  -0.24     0.02  -0.21   0.40
     5   1     0.20   0.14   0.38     0.03   0.06   0.30    -0.14  -0.05  -0.44
     6   1    -0.03  -0.34  -0.02    -0.08  -0.34  -0.05     0.10   0.58   0.09
     7   6     0.01  -0.06  -0.02    -0.03   0.07   0.00    -0.02  -0.05   0.03
     8   1     0.11  -0.33   0.22    -0.13   0.32  -0.25     0.04  -0.18   0.17
     9   1    -0.29   0.18   0.07     0.28  -0.17  -0.09    -0.21   0.04   0.06
    10   1     0.22   0.00  -0.35    -0.22   0.02   0.34     0.09  -0.01  -0.11
    11   6     0.01  -0.01  -0.02     0.02   0.03  -0.03     0.02  -0.01  -0.05
    12   8     0.01   0.00  -0.01     0.02  -0.01  -0.07     0.03   0.03  -0.06
    13   7     0.02   0.04  -0.01    -0.03  -0.06  -0.03    -0.02   0.01  -0.03
    14   1     0.04   0.09  -0.08    -0.05  -0.15   0.09     0.00   0.01  -0.04
    15   1     0.01   0.09   0.06    -0.01  -0.14  -0.14    -0.02   0.01  -0.02
    16  29    -0.02   0.00   0.02     0.02  -0.03   0.07     0.01  -0.01   0.06
    17   1     0.02  -0.01  -0.01     0.03  -0.01  -0.02     0.02   0.00  -0.01
    18   1     0.07   0.04   0.00     0.11   0.04   0.03     0.08   0.03   0.02
    19   1     0.04   0.05   0.00     0.06   0.11   0.00     0.04   0.07   0.01
    20   6     0.03   0.03  -0.01     0.05   0.05  -0.01     0.04   0.04   0.00
    21   6     0.02  -0.01  -0.01     0.03  -0.01  -0.02     0.02  -0.01  -0.02
    22   1    -0.03  -0.05   0.00     0.01  -0.07   0.00     0.01  -0.05   0.00
    23   6     0.00  -0.02   0.00     0.02  -0.03   0.00     0.01  -0.02   0.00
    24   1     0.01  -0.01  -0.03     0.02  -0.03   0.00     0.02  -0.02   0.01
    25   8    -0.03   0.00   0.01    -0.08  -0.01   0.01    -0.06   0.00   0.00
    26   6     0.01  -0.01  -0.01     0.01  -0.01  -0.04     0.00  -0.01  -0.03
    27   1     0.00   0.06  -0.01     0.01   0.08  -0.03     0.00   0.06  -0.02
    28   7     0.00   0.03   0.01     0.00   0.02  -0.01     0.00   0.02   0.00
    29   6    -0.01   0.00  -0.01    -0.03  -0.01  -0.04    -0.02  -0.01  -0.03
    30   8    -0.01   0.01  -0.02    -0.04   0.00  -0.06    -0.03   0.00  -0.04
    31   1    -0.05   0.02   0.00    -0.14   0.01   0.00    -0.10   0.01  -0.01
    32   1     0.01  -0.02   0.03     0.02  -0.02   0.03     0.02  -0.02   0.02
    33  17     0.00  -0.01   0.00     0.00   0.02   0.01     0.00   0.00   0.00
    34   1    -0.03  -0.03   0.00    -0.04   0.09   0.00    -0.01   0.00  -0.01
    35   1     0.02  -0.06  -0.03    -0.06   0.07   0.01    -0.03  -0.01  -0.03
    36   8     0.02   0.04   0.01     0.06  -0.01   0.01     0.06  -0.02   0.00
    37   1     0.02   0.01   0.00     0.04   0.00   0.06     0.03  -0.02   0.05
    38   1    -0.01  -0.02  -0.02    -0.02  -0.01  -0.05    -0.02  -0.01  -0.04
    39   1     0.02   0.03   0.05    -0.03   0.02   0.06    -0.01   0.02   0.04
    40   1    -0.01   0.06   0.00    -0.03   0.08  -0.03    -0.03   0.05  -0.02
                     25                     26                     27
                      A                      A                      A
 Frequencies --    365.4041               370.9610               411.9477
 Red. masses --      3.1697                 2.9176                 2.8879
 Frc consts  --      0.2494                 0.2366                 0.2887
 IR Inten    --     12.2821                 5.8904                 4.1400
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.02     0.08  -0.08   0.01     0.00  -0.03  -0.06
     2   6     0.01   0.02  -0.01    -0.04  -0.07   0.00     0.03  -0.01  -0.08
     3   6     0.01  -0.03  -0.01    -0.01   0.18   0.06     0.09   0.04   0.02
     4   1     0.04  -0.06  -0.01    -0.23   0.36   0.11    -0.02   0.10   0.10
     5   1    -0.04  -0.05  -0.01     0.26   0.28   0.05     0.15   0.08   0.11
     6   1     0.01  -0.03  -0.01     0.00   0.21   0.06     0.23   0.02   0.02
     7   6     0.02   0.00   0.00    -0.16   0.01   0.02    -0.10   0.02   0.03
     8   1     0.03  -0.03   0.01    -0.17   0.25  -0.02    -0.06   0.19   0.11
     9   1     0.00   0.01   0.00    -0.06  -0.08  -0.01    -0.16  -0.06   0.01
    10   1     0.05   0.01  -0.01    -0.37  -0.06   0.16    -0.24  -0.02   0.10
    11   6    -0.02   0.00  -0.01     0.12  -0.03   0.00    -0.06  -0.02  -0.02
    12   8    -0.01   0.00  -0.03     0.08  -0.05   0.11    -0.04   0.03  -0.06
    13   7    -0.01   0.01  -0.01     0.04  -0.07  -0.04     0.07  -0.02   0.04
    14   1    -0.01   0.02  -0.02     0.04  -0.10  -0.01     0.11   0.02  -0.01
    15   1     0.01   0.02   0.01     0.04  -0.09  -0.07     0.12   0.01   0.10
    16  29    -0.04  -0.01   0.02    -0.03   0.00  -0.01    -0.01  -0.01   0.00
    17   1     0.05   0.12  -0.02     0.00   0.02   0.00     0.08  -0.04   0.09
    18   1    -0.35  -0.28   0.02    -0.05  -0.03   0.01    -0.01  -0.03  -0.14
    19   1    -0.05  -0.14  -0.04    -0.01  -0.02   0.00     0.27  -0.13  -0.08
    20   6    -0.05  -0.16  -0.04    -0.01  -0.02   0.00     0.12  -0.06  -0.04
    21   6     0.03   0.09  -0.02     0.00   0.01   0.00     0.08  -0.01   0.09
    22   1    -0.16   0.05   0.01    -0.02   0.01   0.00    -0.19   0.14   0.01
    23   6    -0.16   0.04   0.00    -0.02   0.01   0.00    -0.10   0.02  -0.02
    24   1    -0.23  -0.17  -0.01    -0.02  -0.01   0.00    -0.13  -0.16  -0.16
    25   8    -0.01  -0.04   0.15     0.01  -0.01   0.03     0.01   0.01  -0.10
    26   6     0.11   0.06  -0.03     0.02   0.00   0.00    -0.01   0.06   0.06
    27   1     0.17  -0.40  -0.16     0.02  -0.05  -0.02     0.10  -0.07  -0.12
    28   7     0.07   0.03   0.03     0.01  -0.01   0.01     0.06   0.05  -0.06
    29   6     0.12   0.02  -0.02     0.02   0.00   0.00    -0.08   0.04   0.03
    30   8     0.08   0.05  -0.14     0.02   0.01  -0.02    -0.06  -0.04   0.07
    31   1    -0.21  -0.04   0.08    -0.02   0.00   0.02     0.18  -0.13  -0.09
    32   1    -0.33   0.19   0.03    -0.03   0.02   0.00    -0.21   0.11  -0.03
    33  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1     0.01   0.03   0.00    -0.05  -0.12  -0.01     0.03   0.01  -0.08
    35   1    -0.02   0.03  -0.03     0.08  -0.14   0.08     0.04  -0.01  -0.13
    36   8     0.02  -0.01   0.03     0.01   0.06  -0.13     0.02  -0.04   0.09
    37   1     0.00  -0.01   0.08     0.09   0.04  -0.31    -0.05  -0.04   0.21
    38   1     0.14   0.09  -0.06     0.03   0.01  -0.01    -0.02   0.02   0.14
    39   1     0.04   0.02   0.06    -0.01  -0.01   0.02     0.06   0.04  -0.16
    40   1     0.07   0.07   0.02     0.01   0.00   0.01     0.12  -0.05  -0.02
                     28                     29                     30
                      A                      A                      A
 Frequencies --    416.8866               464.5498               467.4291
 Red. masses --      2.8189                 2.4974                 2.5986
 Frc consts  --      0.2887                 0.3175                 0.3345
 IR Inten    --      1.9186                21.1898                 9.7797
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.04  -0.06     0.01   0.05   0.01     0.04   0.13   0.02
     2   6     0.05  -0.02  -0.10    -0.03   0.03  -0.04    -0.07   0.08  -0.13
     3   6     0.13   0.03   0.02    -0.02   0.00   0.01    -0.04   0.00   0.03
     4   1     0.00   0.10   0.11    -0.03  -0.01   0.04    -0.07  -0.02   0.12
     5   1     0.19   0.07   0.12    -0.06  -0.01   0.04    -0.12  -0.01   0.13
     6   1     0.29   0.00   0.02     0.03  -0.01   0.01     0.14  -0.03   0.03
     7   6    -0.11   0.03   0.03     0.00  -0.04  -0.01    -0.02  -0.11  -0.01
     8   1    -0.05   0.23   0.14     0.01  -0.12   0.03     0.03  -0.27   0.10
     9   1    -0.19  -0.06   0.01    -0.06  -0.10  -0.02    -0.19  -0.27  -0.03
    10   1    -0.29  -0.03   0.10     0.10  -0.01   0.03     0.22  -0.02   0.09
    11   6    -0.08  -0.03  -0.01     0.01   0.04   0.01     0.03   0.12   0.03
    12   8    -0.06   0.04  -0.05     0.01  -0.01  -0.01     0.02  -0.03  -0.01
    13   7     0.07  -0.01   0.04     0.04  -0.02   0.05     0.09  -0.03   0.13
    14   1     0.12   0.05  -0.03     0.05  -0.11   0.17     0.10  -0.25   0.40
    15   1     0.10   0.05   0.12     0.04  -0.11  -0.07     0.10  -0.24  -0.16
    16  29     0.01   0.01  -0.02    -0.01   0.00   0.00    -0.03   0.00  -0.02
    17   1    -0.09   0.02  -0.07    -0.07  -0.01   0.16     0.01   0.00  -0.07
    18   1    -0.01   0.03   0.11    -0.13   0.01  -0.11     0.04   0.00   0.06
    19   1    -0.24   0.10   0.07     0.17  -0.08  -0.07    -0.11   0.04   0.03
    20   6    -0.11   0.05   0.04    -0.01  -0.02  -0.02    -0.02   0.01   0.01
    21   6    -0.08   0.00  -0.07    -0.04  -0.02   0.16     0.00   0.00  -0.07
    22   1     0.17  -0.10  -0.01    -0.04   0.38   0.05     0.03  -0.17  -0.02
    23   6     0.08  -0.01   0.01    -0.01   0.13   0.01     0.01  -0.05   0.00
    24   1     0.12   0.15   0.13     0.03   0.19  -0.10     0.00  -0.05   0.06
    25   8     0.00  -0.01   0.07    -0.01   0.04  -0.07     0.01  -0.02   0.03
    26   6     0.01  -0.06  -0.05     0.04  -0.15  -0.01    -0.02   0.05   0.01
    27   1    -0.10   0.06   0.10    -0.05  -0.02  -0.12     0.00   0.02   0.06
    28   7    -0.04  -0.05   0.04     0.04  -0.03   0.06     0.00   0.02  -0.03
    29   6     0.06  -0.04  -0.02    -0.01  -0.14  -0.07     0.01   0.06   0.03
    30   8     0.04   0.03  -0.05    -0.03   0.05  -0.05     0.02  -0.01   0.02
    31   1    -0.11   0.13   0.08     0.02   0.41   0.05     0.01  -0.16  -0.01
    32   1     0.19  -0.10   0.01     0.07   0.00  -0.19     0.00  -0.02   0.07
    33  17     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.06  -0.01  -0.10    -0.04   0.04  -0.04    -0.10   0.10  -0.12
    35   1     0.04  -0.02  -0.14     0.04   0.01   0.02     0.10   0.02   0.04
    36   8     0.00  -0.04   0.12     0.01  -0.02  -0.02     0.03  -0.05  -0.04
    37   1    -0.07  -0.05   0.24     0.01   0.08   0.02     0.03   0.21   0.06
    38   1     0.02  -0.02  -0.11     0.11  -0.05  -0.14    -0.04   0.01   0.06
    39   1    -0.05  -0.04   0.15     0.05  -0.01   0.35     0.01   0.02  -0.13
    40   1    -0.07   0.06   0.00     0.03   0.25  -0.04     0.02  -0.07   0.00
                     31                     32                     33
                      A                      A                      A
 Frequencies --    495.2831               545.9149               563.1645
 Red. masses --      3.3718                 3.9319                 3.0442
 Frc consts  --      0.4873                 0.6904                 0.5688
 IR Inten    --     34.3606                10.1368                34.9568
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.02  -0.07  -0.03     0.01  -0.01   0.01    -0.03  -0.01   0.04
     2   6    -0.02  -0.04   0.19     0.01  -0.02   0.02     0.02  -0.03  -0.01
     3   6    -0.14   0.04   0.02     0.00   0.00   0.00     0.05  -0.01  -0.01
     4   1    -0.09   0.08  -0.10    -0.01   0.02  -0.01     0.04  -0.01   0.00
     5   1    -0.01   0.06  -0.15     0.03   0.01  -0.02     0.05  -0.01   0.00
     6   1    -0.40   0.10   0.02    -0.02   0.01   0.00     0.06  -0.02  -0.01
     7   6     0.06   0.06   0.00     0.00  -0.01   0.00    -0.01  -0.01   0.00
     8   1    -0.02   0.00  -0.19     0.00  -0.01  -0.01     0.00   0.04   0.02
     9   1     0.26   0.27   0.03     0.01   0.02   0.00    -0.02   0.00   0.00
    10   1     0.03   0.04  -0.16    -0.01  -0.01  -0.03    -0.06  -0.02  -0.01
    11   6    -0.04  -0.08  -0.10    -0.01   0.00  -0.01     0.01   0.01  -0.01
    12   8     0.00   0.09  -0.14     0.00   0.02  -0.03     0.03   0.01  -0.06
    13   7     0.17  -0.07   0.17     0.04   0.03   0.06    -0.04   0.02   0.10
    14   1     0.27  -0.17   0.28     0.11  -0.09   0.21     0.00   0.01   0.10
    15   1     0.18  -0.16   0.04    -0.08  -0.07  -0.10    -0.06   0.01   0.09
    16  29    -0.03  -0.01  -0.01     0.02   0.01  -0.03     0.00   0.00  -0.01
    17   1    -0.03  -0.01  -0.02     0.12   0.04   0.00     0.12   0.07   0.07
    18   1    -0.02   0.01   0.01     0.11  -0.02  -0.01     0.08   0.01  -0.05
    19   1    -0.06   0.02   0.01     0.17  -0.04   0.00     0.24  -0.02  -0.03
    20   6    -0.03   0.01   0.00     0.14  -0.03   0.01     0.11  -0.01   0.00
    21   6    -0.02   0.00  -0.02     0.09   0.03   0.00     0.05   0.01   0.06
    22   1     0.02  -0.03  -0.01    -0.08   0.01   0.02    -0.04   0.17   0.04
    23   6     0.01  -0.01   0.00    -0.02   0.01   0.01    -0.01   0.05   0.01
    24   1     0.02   0.03   0.02    -0.06  -0.13  -0.05    -0.02  -0.03  -0.06
    25   8     0.01   0.00   0.01    -0.02   0.01  -0.05    -0.02  -0.04   0.12
    26   6     0.00  -0.01   0.00    -0.02   0.06   0.03    -0.07   0.00  -0.12
    27   1    -0.03   0.01   0.02     0.14  -0.04  -0.01     0.05   0.01  -0.09
    28   7     0.03   0.02  -0.02    -0.22  -0.19   0.25    -0.16   0.05  -0.12
    29   6     0.00   0.00   0.01    -0.01   0.07  -0.04     0.05  -0.10  -0.01
    30   8     0.00   0.00   0.01    -0.02   0.01  -0.13     0.07   0.01   0.11
    31   1     0.01   0.00   0.01     0.01  -0.22  -0.11    -0.27   0.43   0.18
    32   1     0.03  -0.03   0.00    -0.12   0.12   0.07    -0.05   0.07  -0.05
    33  17     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    34   1    -0.03  -0.02   0.19     0.01  -0.03   0.01     0.04  -0.06  -0.02
    35   1     0.08   0.02  -0.22     0.04  -0.01  -0.02    -0.03  -0.02   0.05
    36   8     0.03   0.04   0.01    -0.01   0.00   0.00     0.00   0.02  -0.04
    37   1    -0.01  -0.16   0.00    -0.01   0.00  -0.01     0.02  -0.08  -0.13
    38   1     0.00  -0.01   0.01    -0.04   0.05   0.04    -0.10   0.06  -0.29
    39   1     0.05   0.02   0.01    -0.38  -0.22   0.16    -0.10   0.05  -0.33
    40   1     0.07   0.06  -0.04    -0.34  -0.27   0.27    -0.26  -0.19  -0.04
                     34                     35                     36
                      A                      A                      A
 Frequencies --    570.2183               574.1202               605.0717
 Red. masses --      1.6315                 2.0114                 2.2679
 Frc consts  --      0.3126                 0.3906                 0.4892
 IR Inten    --    117.1026               113.0878                13.7339
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.00   0.06     0.05   0.04  -0.08    -0.01   0.00   0.00
     2   6     0.02   0.00  -0.04    -0.04   0.08  -0.03    -0.01   0.02  -0.01
     3   6     0.06  -0.01  -0.02    -0.08   0.03   0.02    -0.01   0.00   0.00
     4   1     0.06  -0.05   0.03    -0.05  -0.02   0.05     0.00  -0.01   0.01
     5   1     0.01  -0.03   0.00    -0.13   0.01   0.01    -0.04  -0.01   0.02
     6   1     0.14  -0.06  -0.02    -0.03  -0.01   0.01     0.00  -0.01   0.00
     7   6    -0.01  -0.01  -0.01     0.02   0.01   0.00     0.00   0.01   0.00
     8   1     0.01   0.03   0.04     0.02  -0.10   0.00     0.01   0.00   0.01
     9   1    -0.06  -0.06  -0.01    -0.01  -0.06  -0.01     0.00  -0.01   0.00
    10   1    -0.04  -0.02   0.03     0.14   0.05   0.05     0.02   0.01   0.02
    11   6     0.02   0.00  -0.01    -0.01  -0.04   0.00     0.01   0.01  -0.01
    12   8     0.04  -0.02  -0.06    -0.05  -0.05   0.09     0.01   0.00  -0.02
    13   7    -0.07   0.02   0.11     0.09  -0.01  -0.11     0.00  -0.07   0.02
    14   1    -0.03   0.02   0.11     0.07  -0.07  -0.04    -0.11   0.12  -0.21
    15   1    -0.07   0.02   0.11     0.08  -0.06  -0.18     0.16   0.07   0.26
    16  29     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    17   1    -0.03  -0.01  -0.02     0.02   0.01   0.02    -0.06  -0.12   0.13
    18   1    -0.02   0.00   0.01     0.02   0.00  -0.01     0.04   0.08  -0.08
    19   1    -0.06   0.00   0.00     0.05   0.00  -0.01     0.19   0.02  -0.03
    20   6    -0.03   0.00   0.00     0.02   0.00   0.00    -0.03   0.01   0.00
    21   6    -0.01   0.00  -0.01     0.01   0.00   0.01    -0.07  -0.12   0.13
    22   1     0.01  -0.04  -0.01    -0.01   0.03   0.01     0.01   0.17   0.03
    23   6     0.00  -0.01   0.00     0.00   0.01   0.00     0.01  -0.03   0.00
    24   1     0.01   0.01   0.01     0.00  -0.01  -0.01     0.04   0.05  -0.07
    25   8     0.00   0.01  -0.02     0.00  -0.01   0.02     0.06   0.02   0.04
    26   6     0.02   0.00   0.02    -0.02   0.00  -0.02    -0.06   0.00   0.06
    27   1    -0.01   0.00   0.02     0.01   0.01  -0.02    -0.22   0.15  -0.09
    28   7     0.05  -0.01   0.01    -0.05   0.01  -0.01    -0.04   0.07   0.00
    29   6    -0.01   0.02   0.00     0.01  -0.02   0.00     0.06   0.05   0.01
    30   8    -0.02   0.00  -0.02     0.01   0.01   0.01     0.03   0.04  -0.16
    31   1     0.06  -0.10  -0.04    -0.04   0.09   0.03     0.08  -0.37  -0.06
    32   1     0.01  -0.01   0.01    -0.01   0.01  -0.01     0.09  -0.16  -0.18
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.05  -0.05  -0.05    -0.06   0.12  -0.02     0.00   0.02  -0.01
    35   1    -0.07   0.00   0.09     0.06   0.06  -0.12    -0.02   0.00   0.02
    36   8     0.00   0.07  -0.03     0.01   0.02   0.10     0.01   0.00  -0.01
    37   1     0.03  -0.78  -0.44    -0.03  -0.83  -0.16     0.01   0.01  -0.02
    38   1     0.03  -0.02   0.07    -0.03   0.01  -0.06    -0.12  -0.03   0.06
    39   1     0.02  -0.01   0.10    -0.01   0.01  -0.10     0.14   0.08  -0.38
    40   1     0.08   0.09  -0.02    -0.08  -0.09   0.03    -0.07  -0.31   0.13
                     37                     38                     39
                      A                      A                      A
 Frequencies --    627.8245               650.0281               695.9638
 Red. masses --      1.5907                 1.4212                 1.8214
 Frc consts  --      0.3694                 0.3538                 0.5198
 IR Inten    --    109.5763                11.6048               204.7313
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00  -0.01     0.00   0.00   0.00    -0.02  -0.01  -0.02
     2   6     0.02  -0.04   0.02     0.01  -0.02   0.01    -0.01   0.02  -0.01
     3   6     0.04   0.00  -0.01     0.02   0.00  -0.01    -0.01   0.00   0.00
     4   1     0.02   0.02  -0.02     0.01   0.01  -0.01     0.00  -0.01   0.00
     5   1     0.09   0.01  -0.04     0.05   0.00  -0.02    -0.04  -0.01   0.02
     6   1     0.01   0.02  -0.01     0.00   0.01   0.00     0.01  -0.01   0.00
     7   6    -0.02  -0.01   0.00    -0.01   0.00   0.00     0.01   0.01   0.00
     8   1    -0.03   0.02  -0.02    -0.02   0.01  -0.01     0.01   0.00   0.02
     9   1     0.00   0.03   0.00     0.00   0.01   0.00    -0.01   0.00   0.00
    10   1    -0.08  -0.03  -0.03    -0.05  -0.02  -0.01     0.04   0.02   0.01
    11   6    -0.01  -0.02   0.00     0.00   0.00   0.00     0.01  -0.02  -0.01
    12   8    -0.01   0.01   0.03     0.00   0.01   0.00     0.00   0.00   0.02
    13   7    -0.01   0.15  -0.03    -0.01   0.06   0.00    -0.01  -0.01   0.01
    14   1     0.22  -0.25   0.45     0.07  -0.09   0.18     0.01   0.03  -0.04
    15   1    -0.34  -0.14  -0.52    -0.13  -0.05  -0.19     0.03   0.02   0.07
    16  29     0.00  -0.01   0.01     0.00  -0.01   0.00     0.00   0.01   0.01
    17   1    -0.01  -0.03   0.06    -0.03  -0.05  -0.02     0.01  -0.04   0.03
    18   1     0.01   0.03  -0.03    -0.01   0.00   0.01     0.05   0.02  -0.02
    19   1     0.09   0.00  -0.01    -0.06   0.01   0.00     0.09   0.01   0.00
    20   6    -0.01   0.00   0.00    -0.03   0.01   0.00     0.02   0.00   0.01
    21   6    -0.03  -0.05   0.06    -0.01   0.00  -0.01    -0.01  -0.03   0.03
    22   1     0.00   0.09   0.01     0.01  -0.08  -0.02    -0.01   0.01   0.00
    23   6     0.00   0.00   0.00     0.00  -0.03  -0.01     0.00  -0.03  -0.01
    24   1     0.02   0.03  -0.03     0.00  -0.03   0.01     0.00  -0.04  -0.03
    25   8     0.01   0.02   0.03     0.02  -0.04  -0.04     0.05  -0.08   0.01
    26   6    -0.02  -0.01   0.00     0.01   0.04   0.06    -0.06   0.07   0.06
    27   1    -0.09   0.05  -0.05    -0.02   0.01   0.02    -0.06   0.05  -0.03
    28   7     0.00   0.01  -0.06     0.03   0.07   0.07    -0.04  -0.08  -0.10
    29   6     0.02   0.03   0.00    -0.01  -0.01   0.01     0.01   0.10   0.05
    30   8     0.03   0.01  -0.03    -0.03   0.00  -0.05     0.01  -0.04  -0.08
    31   1     0.00  -0.35  -0.08     0.03   0.69   0.17     0.00   0.58   0.19
    32   1     0.03  -0.06  -0.08     0.00  -0.02   0.02     0.00  -0.03  -0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.02  -0.04   0.02     0.01  -0.02   0.01     0.00   0.02  -0.01
    35   1     0.01   0.00  -0.04     0.00   0.00  -0.01    -0.02   0.00  -0.03
    36   8     0.00   0.00   0.02     0.00   0.00   0.00     0.01   0.00   0.00
    37   1    -0.01   0.01   0.04     0.00   0.00   0.01     0.01   0.04   0.01
    38   1    -0.04  -0.02   0.02    -0.01   0.04   0.04    -0.06   0.02   0.18
    39   1    -0.06   0.01   0.05     0.19   0.06  -0.35    -0.31  -0.09   0.32
    40   1     0.07   0.12  -0.10    -0.07  -0.36   0.21     0.26   0.39  -0.24
                     40                     41                     42
                      A                      A                      A
 Frequencies --    710.0364               775.4115               798.9699
 Red. masses --      4.6569                 3.6502                 4.6695
 Frc consts  --      1.3833                 1.2931                 1.7562
 IR Inten    --     16.0739               109.7216                21.8116
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.18   0.10   0.15     0.00   0.01  -0.01     0.07  -0.11   0.11
     2   6     0.03  -0.14   0.09     0.00  -0.02   0.01    -0.03   0.12  -0.11
     3   6     0.02  -0.01   0.01     0.01   0.00   0.00    -0.07   0.02   0.00
     4   1    -0.07   0.11  -0.03     0.00   0.01  -0.01    -0.05  -0.06   0.08
     5   1     0.28   0.06  -0.17     0.04   0.00  -0.02    -0.31  -0.02   0.21
     6   1    -0.18   0.12   0.02    -0.02   0.01   0.00     0.18  -0.10  -0.01
     7   6    -0.05  -0.08  -0.02    -0.01  -0.01   0.00     0.04   0.08   0.01
     8   1    -0.07  -0.05  -0.09    -0.01   0.00  -0.02     0.10  -0.03   0.14
     9   1     0.04   0.05   0.00     0.01   0.02   0.00    -0.10  -0.22  -0.05
    10   1    -0.12  -0.11  -0.12    -0.03  -0.02  -0.03     0.24   0.16   0.26
    11   6    -0.06   0.26   0.15     0.00   0.03  -0.01     0.01  -0.25   0.12
    12   8    -0.01   0.00  -0.21    -0.02  -0.01   0.01     0.20   0.09  -0.14
    13   7     0.09  -0.02  -0.16     0.00   0.00   0.00     0.05   0.03  -0.07
    14   1    -0.21   0.02  -0.19    -0.01   0.00   0.01     0.11  -0.03  -0.01
    15   1     0.05   0.00  -0.14     0.01   0.00  -0.01    -0.18   0.01  -0.15
    16  29     0.00   0.00   0.01     0.01   0.00   0.01    -0.01  -0.01   0.01
    17   1     0.00  -0.01   0.02    -0.02   0.01  -0.10     0.00   0.00  -0.01
    18   1     0.01   0.01  -0.01     0.04  -0.06   0.07     0.00   0.00   0.00
    19   1     0.03   0.00   0.00    -0.14  -0.02   0.02    -0.01   0.00   0.00
    20   6     0.00   0.00   0.00     0.06  -0.01  -0.01     0.00   0.00   0.00
    21   6    -0.01  -0.01   0.02     0.04   0.07  -0.09     0.00   0.00  -0.01
    22   1     0.00   0.01   0.00    -0.01  -0.14  -0.02     0.00  -0.02   0.00
    23   6     0.00  -0.01   0.00     0.00   0.06   0.01     0.00   0.00   0.00
    24   1     0.00  -0.01  -0.01    -0.04   0.00   0.08     0.00  -0.01   0.00
    25   8     0.01  -0.02   0.00     0.16   0.05   0.08     0.02   0.01   0.01
    26   6    -0.02   0.02   0.01    -0.04  -0.05   0.04    -0.01   0.00   0.00
    27   1    -0.03   0.02  -0.01     0.21  -0.10   0.10     0.01  -0.01   0.01
    28   7     0.00  -0.01  -0.03    -0.07   0.02  -0.09     0.00   0.01  -0.01
    29   6     0.01   0.03   0.01    -0.03  -0.22   0.15     0.00  -0.03   0.01
    30   8     0.01  -0.01  -0.02    -0.19   0.06  -0.13    -0.02   0.01  -0.02
    31   1    -0.02   0.12   0.04     0.70  -0.17   0.19     0.08  -0.02   0.02
    32   1     0.00  -0.02  -0.02    -0.06   0.17   0.17    -0.01   0.01   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.01  -0.15   0.10     0.00   0.00   0.02     0.00  -0.07  -0.17
    35   1     0.18  -0.03   0.31     0.00   0.01   0.00     0.09  -0.10   0.06
    36   8    -0.12  -0.06   0.05     0.02   0.00   0.00    -0.23   0.01   0.06
    37   1    -0.11  -0.35  -0.10     0.00  -0.03   0.02    -0.02   0.28  -0.26
    38   1    -0.02   0.01   0.04    -0.05   0.01  -0.10     0.00   0.02  -0.02
    39   1    -0.08  -0.02   0.08    -0.06   0.02  -0.04    -0.01   0.01  -0.02
    40   1     0.06   0.10  -0.07     0.03   0.08  -0.11     0.00  -0.01   0.00
                     43                     44                     45
                      A                      A                      A
 Frequencies --    852.6013               854.8686               928.5780
 Red. masses --      3.2270                 3.1259                 2.5148
 Frc consts  --      1.3821                 1.3459                 1.2776
 IR Inten    --      2.8439                 7.1187                 5.4572
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.07  -0.18  -0.08     0.03   0.09   0.04    -0.02   0.00  -0.02
     2   6     0.00  -0.04  -0.09     0.00   0.02   0.05     0.00   0.00   0.01
     3   6    -0.10   0.00   0.02     0.05   0.00  -0.01     0.01   0.00   0.00
     4   1    -0.17   0.00   0.12     0.09   0.00  -0.06     0.02   0.00  -0.01
     5   1    -0.13   0.01   0.09     0.07   0.00  -0.05     0.00   0.00  -0.01
     6   1     0.03  -0.01   0.02    -0.02   0.01  -0.01    -0.01   0.00   0.00
     7   6     0.14   0.11   0.08    -0.07  -0.06  -0.04    -0.01  -0.01   0.00
     8   1     0.18   0.26   0.17    -0.09  -0.13  -0.09    -0.02  -0.01  -0.03
     9   1     0.08   0.17   0.10    -0.04  -0.08  -0.05     0.02   0.02   0.01
    10   1    -0.01   0.06   0.04     0.01  -0.03  -0.03    -0.02  -0.01  -0.03
    11   6     0.01   0.22   0.08    -0.01  -0.10  -0.04     0.00   0.01   0.01
    12   8    -0.01  -0.06  -0.02     0.00   0.03   0.01     0.01   0.00   0.00
    13   7     0.01   0.02   0.00     0.00  -0.02   0.00     0.00   0.00   0.00
    14   1     0.33  -0.02   0.02    -0.18   0.02  -0.03     0.03  -0.01   0.00
    15   1    -0.15   0.05   0.01     0.08  -0.02   0.02     0.04   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.02  -0.02   0.04     0.04  -0.04   0.07    -0.20  -0.33  -0.12
    18   1    -0.09   0.04  -0.05    -0.16   0.08  -0.09     0.34  -0.07   0.09
    19   1     0.04   0.00  -0.01     0.08   0.00  -0.03    -0.01   0.04   0.03
    20   6    -0.05   0.02   0.01    -0.09   0.03   0.01     0.10  -0.07  -0.01
    21   6     0.01   0.02   0.05     0.03   0.04   0.09    -0.07  -0.05  -0.07
    22   1    -0.02  -0.08  -0.04    -0.03  -0.15  -0.08     0.05  -0.24  -0.04
    23   6     0.03  -0.08  -0.05     0.06  -0.16  -0.09    -0.05   0.11   0.02
    24   1     0.01  -0.17  -0.10     0.02  -0.33  -0.19    -0.06   0.21   0.28
    25   8    -0.01   0.03   0.00    -0.02   0.05   0.00    -0.05   0.03  -0.03
    26   6     0.01   0.10   0.03     0.01   0.20   0.06    -0.12   0.05   0.16
    27   1    -0.09   0.03  -0.04    -0.17   0.06  -0.08     0.04   0.03   0.09
    28   7     0.01  -0.01   0.00     0.01  -0.03   0.00     0.03   0.00  -0.01
    29   6     0.01  -0.11  -0.03     0.02  -0.20  -0.06     0.05  -0.13  -0.09
    30   8     0.00   0.03   0.01     0.00   0.05   0.03     0.09   0.04   0.00
    31   1    -0.01  -0.04  -0.02    -0.02  -0.08  -0.04    -0.28  -0.02  -0.12
    32   1    -0.02  -0.03  -0.03    -0.04  -0.06  -0.05     0.00   0.16   0.25
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.03   0.05  -0.06    -0.02  -0.02   0.03     0.00   0.04   0.02
    35   1     0.03  -0.46   0.09    -0.02   0.24  -0.05    -0.01   0.00  -0.02
    36   8     0.01  -0.03  -0.02     0.00   0.02   0.01    -0.01   0.00   0.00
    37   1     0.00  -0.10  -0.04     0.00   0.04   0.03     0.00   0.01  -0.03
    38   1     0.10   0.20  -0.09     0.20   0.39  -0.17    -0.11   0.06   0.14
    39   1    -0.16  -0.04   0.00    -0.30  -0.08   0.03     0.01  -0.01  -0.05
    40   1     0.10   0.00   0.00     0.19   0.02  -0.01     0.37   0.02   0.01
                     46                     47                     48
                      A                      A                      A
 Frequencies --    940.0615               976.0224               978.2421
 Red. masses --      2.6648                 1.1668                 1.2032
 Frc consts  --      1.3875                 0.6549                 0.6784
 IR Inten    --     20.0165                 2.0394                 0.7107
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.14  -0.02   0.18     0.00   0.00   0.00     0.02  -0.01   0.04
     2   6     0.02  -0.06  -0.07     0.00   0.00   0.00    -0.04   0.00   0.00
     3   6    -0.09  -0.02   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.08
     4   1    -0.23   0.05   0.12     0.00   0.00   0.00    -0.26   0.00   0.27
     5   1     0.02   0.03   0.07     0.00   0.00   0.00     0.00   0.04   0.20
     6   1     0.03   0.01   0.02     0.01   0.00   0.00     0.51  -0.01  -0.06
     7   6     0.07   0.08  -0.01     0.00   0.00   0.00    -0.03   0.00   0.07
     8   1     0.20   0.10   0.27    -0.01  -0.01  -0.01    -0.20  -0.21  -0.31
     9   1    -0.18  -0.24  -0.06     0.01   0.01   0.00     0.35   0.23   0.09
    10   1     0.14   0.11   0.28     0.00   0.00   0.00     0.14   0.05  -0.14
    11   6    -0.05  -0.05  -0.14     0.00   0.00   0.00    -0.01  -0.01  -0.02
    12   8    -0.13   0.03   0.00     0.00   0.00   0.00    -0.02   0.00   0.00
    13   7    -0.02   0.01   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    14   1    -0.22   0.03  -0.01     0.00   0.00   0.00    -0.05   0.01  -0.02
    15   1    -0.23   0.02  -0.05     0.00   0.00   0.00    -0.03   0.00  -0.02
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.02  -0.04  -0.01     0.28  -0.26  -0.08    -0.01   0.01   0.00
    18   1     0.05  -0.01   0.01    -0.29   0.11  -0.21     0.01   0.00   0.01
    19   1     0.00   0.01   0.00     0.44  -0.18  -0.04    -0.01   0.01   0.00
    20   6     0.01  -0.01   0.00     0.01   0.01   0.08     0.00   0.00   0.00
    21   6    -0.01  -0.01  -0.01    -0.03   0.01   0.00     0.00   0.00   0.00
    22   1     0.01  -0.03  -0.01     0.19  -0.38  -0.14     0.00   0.01   0.00
    23   6    -0.01   0.01   0.00    -0.04   0.02  -0.06     0.00   0.00   0.00
    24   1    -0.01   0.03   0.04    -0.03   0.25   0.32     0.00   0.00  -0.01
    25   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    26   6    -0.01   0.01   0.02     0.02   0.00  -0.03     0.00   0.00   0.00
    27   1     0.00   0.01   0.01    -0.06  -0.03  -0.20     0.00   0.00   0.00
    28   7     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01  -0.01  -0.01    -0.01   0.02   0.01     0.00   0.00   0.00
    30   8     0.01   0.00   0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    31   1    -0.03   0.00  -0.01     0.04   0.00   0.02     0.00   0.00   0.00
    32   1     0.00   0.02   0.03     0.12  -0.04   0.15     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.04  -0.43  -0.17     0.01   0.00   0.00     0.34   0.08   0.01
    35   1     0.10   0.01   0.22     0.00   0.00   0.00     0.04  -0.04   0.05
    36   8     0.10   0.03  -0.04     0.00   0.00   0.00     0.01   0.01  -0.01
    37   1    -0.05  -0.06   0.24     0.00   0.00   0.00    -0.02  -0.01   0.04
    38   1    -0.01   0.01   0.01     0.06   0.02  -0.04     0.00   0.00   0.00
    39   1    -0.01   0.00   0.00     0.03   0.00   0.02    -0.01   0.00   0.00
    40   1     0.03   0.00   0.00    -0.07   0.00   0.00     0.00   0.00   0.00
                     49                     50                     51
                      A                      A                      A
 Frequencies --    990.1594              1007.7242              1010.6457
 Red. masses --      2.1942                 1.4939                 1.4639
 Frc consts  --      1.2675                 0.8938                 0.8810
 IR Inten    --     11.2432                 3.3871                 4.1217
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.16  -0.09     0.00  -0.01   0.00    -0.01  -0.01  -0.04
     2   6     0.06  -0.12  -0.08    -0.01   0.00   0.00    -0.09  -0.01   0.00
     3   6    -0.11  -0.08   0.00     0.01   0.00   0.00     0.09  -0.09  -0.02
     4   1    -0.53   0.18   0.24     0.00   0.01  -0.01    -0.13   0.15  -0.03
     5   1     0.31   0.07  -0.02     0.03   0.00  -0.02     0.51   0.03  -0.24
     6   1     0.03   0.16   0.04     0.00   0.01   0.00    -0.07   0.18   0.01
     7   6     0.09   0.01   0.03     0.00   0.01   0.00    -0.02   0.11   0.03
     8   1     0.14   0.23   0.13    -0.01  -0.03  -0.01    -0.05  -0.27  -0.05
     9   1     0.02   0.13   0.07     0.01  -0.02   0.00     0.07  -0.16  -0.04
    10   1    -0.15  -0.08  -0.08     0.04   0.02   0.02     0.44   0.28   0.26
    11   6     0.02  -0.06   0.03     0.00   0.00   0.00     0.00   0.01   0.01
    12   8     0.06   0.00   0.01     0.00   0.00   0.00     0.01   0.00   0.00
    13   7    -0.06   0.01   0.03     0.00   0.00   0.00    -0.01  -0.01   0.01
    14   1    -0.19  -0.02   0.08     0.01   0.00   0.00     0.06   0.00   0.00
    15   1     0.24  -0.05   0.02     0.00   0.00   0.00     0.00   0.01   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.21   0.13   0.05     0.03  -0.03   0.00
    18   1    -0.04   0.00  -0.01    -0.34  -0.06   0.04    -0.04   0.01  -0.02
    19   1     0.00  -0.01   0.00    -0.14  -0.17   0.00     0.00   0.00   0.00
    20   6     0.00   0.01   0.00     0.10   0.08   0.00    -0.02   0.01   0.00
    21   6     0.01   0.01   0.00    -0.05   0.08   0.02     0.02   0.00   0.00
    22   1     0.00  -0.01   0.00     0.14   0.04  -0.03    -0.03  -0.03   0.00
    23   6     0.00   0.00   0.00    -0.05  -0.10  -0.03     0.02   0.01   0.00
    24   1     0.00  -0.02  -0.01     0.05   0.20   0.02    -0.01  -0.07  -0.02
    25   8     0.00   0.00   0.00    -0.01   0.00  -0.01     0.00   0.00   0.00
    26   6     0.00  -0.01   0.01    -0.01  -0.02   0.06     0.00  -0.02   0.01
    27   1     0.02  -0.01   0.00     0.55  -0.29   0.10    -0.03   0.01  -0.01
    28   7    -0.01   0.00   0.00    -0.03   0.01  -0.02    -0.01   0.00   0.00
    29   6     0.00   0.00   0.00     0.01  -0.01  -0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.02   0.01   0.00     0.01   0.00   0.00
    31   1    -0.01   0.00   0.00    -0.06   0.00  -0.03    -0.02   0.00  -0.01
    32   1     0.00   0.00   0.00     0.18  -0.37  -0.26    -0.04   0.08   0.06
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.08   0.00  -0.05    -0.02  -0.01   0.00    -0.29  -0.04   0.00
    35   1    -0.01   0.27  -0.19     0.00  -0.01   0.01     0.00  -0.03  -0.03
    36   8    -0.05   0.00   0.03     0.00   0.00   0.00    -0.01   0.00   0.01
    37   1     0.03   0.03  -0.10     0.00   0.00   0.00     0.01  -0.01  -0.03
    38   1     0.00  -0.01   0.01    -0.02  -0.03   0.08    -0.01  -0.03   0.03
    39   1     0.03   0.01   0.00     0.03   0.02  -0.03     0.03   0.01   0.00
    40   1     0.01   0.01  -0.01     0.07   0.02  -0.02     0.01   0.01  -0.01
                     52                     53                     54
                      A                      A                      A
 Frequencies --   1014.5340              1103.9425              1120.1511
 Red. masses --      2.0763                 2.5395                 4.1052
 Frc consts  --      1.2591                 1.8234                 3.0349
 IR Inten    --      3.1060                94.1058                45.5333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.01  -0.01     0.04  -0.01  -0.02     0.36  -0.10  -0.15
     2   6    -0.02  -0.01   0.00     0.01   0.01   0.00     0.08   0.08  -0.04
     3   6     0.01  -0.02   0.00    -0.01   0.00   0.01    -0.04   0.01   0.06
     4   1    -0.05   0.04   0.00     0.01   0.00  -0.01     0.02   0.04  -0.07
     5   1     0.13   0.01  -0.06    -0.02   0.00   0.00    -0.02   0.00  -0.06
     6   1    -0.02   0.05   0.01    -0.02   0.00   0.00    -0.26   0.05   0.06
     7   6     0.00   0.02   0.01    -0.01   0.00   0.00    -0.08  -0.03   0.00
     8   1     0.00  -0.04   0.00    -0.02  -0.03  -0.02    -0.15  -0.16  -0.18
     9   1     0.01  -0.02   0.00     0.01  -0.01  -0.01     0.10   0.00  -0.02
    10   1     0.08   0.05   0.04     0.01   0.01   0.00     0.10   0.03  -0.08
    11   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.03  -0.01
    12   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.02
    13   7     0.00   0.00   0.01    -0.03   0.00   0.01    -0.25   0.00   0.10
    14   1    -0.01   0.01  -0.01     0.02  -0.01   0.02     0.01  -0.01   0.12
    15   1     0.00   0.00   0.01     0.00   0.01   0.03    -0.20   0.06   0.21
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.09   0.16   0.01    -0.26  -0.28   0.02     0.07   0.06  -0.01
    18   1     0.43  -0.06   0.09     0.23  -0.07   0.10    -0.04   0.02  -0.02
    19   1     0.07   0.09   0.04    -0.16   0.10   0.02     0.04  -0.01   0.00
    20   6     0.09  -0.09   0.00     0.01  -0.04  -0.04     0.00   0.01   0.01
    21   6    -0.13  -0.04  -0.03    -0.04  -0.02   0.06     0.01   0.00  -0.02
    22   1     0.12   0.17   0.04     0.03  -0.15  -0.05     0.00   0.05   0.02
    23   6    -0.09  -0.02   0.03    -0.02   0.01  -0.03     0.00   0.00   0.01
    24   1     0.03   0.34   0.09    -0.03   0.04   0.10     0.01   0.01  -0.02
    25   8     0.02   0.00   0.02    -0.03   0.00  -0.03     0.00   0.00   0.00
    26   6     0.04   0.14  -0.12     0.26  -0.01   0.10    -0.04   0.00  -0.01
    27   1    -0.10   0.10   0.04    -0.05   0.05   0.10    -0.01   0.00  -0.02
    28   7     0.08  -0.02   0.04    -0.17   0.04  -0.08     0.03   0.00   0.01
    29   6    -0.02  -0.01   0.02    -0.01   0.03   0.01     0.00  -0.01   0.00
    30   8    -0.05  -0.01   0.02     0.01  -0.01   0.01     0.00   0.00   0.00
    31   1     0.16   0.01   0.07     0.06   0.00   0.00    -0.01   0.00   0.00
    32   1     0.17  -0.35  -0.26     0.03   0.01   0.09     0.00  -0.02  -0.03
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.06   0.00   0.00     0.02   0.03   0.01     0.11   0.42   0.05
    35   1     0.00   0.01  -0.03     0.04  -0.01  -0.01     0.39  -0.15  -0.13
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.03  -0.02   0.03
    37   1     0.01   0.00  -0.02    -0.01  -0.01   0.01    -0.06  -0.05   0.07
    38   1     0.13   0.24  -0.25     0.63   0.17   0.06    -0.13  -0.04  -0.01
    39   1    -0.17  -0.06   0.05     0.05   0.08  -0.04    -0.02  -0.01   0.00
    40   1    -0.06  -0.08   0.06    -0.26   0.11  -0.12     0.06  -0.02   0.03
                     55                     56                     57
                      A                      A                      A
 Frequencies --   1145.6835              1155.9082              1168.5790
 Red. masses --      1.5552                 2.0690                 1.5043
 Frc consts  --      1.2027                 1.6288                 1.2104
 IR Inten    --     36.8232                37.8742               205.3525
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.03  -0.04  -0.01     0.00   0.01   0.00     0.03   0.02  -0.03
     2   6     0.15   0.01   0.06    -0.01   0.00   0.00    -0.06  -0.07   0.04
     3   6    -0.07  -0.01   0.00     0.00   0.00   0.00     0.02   0.05  -0.03
     4   1    -0.19   0.02   0.13     0.01   0.00  -0.01     0.16  -0.10   0.00
     5   1    -0.02   0.03   0.10     0.00   0.00   0.00    -0.19  -0.01   0.09
     6   1     0.03   0.02   0.02     0.01   0.00   0.00     0.14  -0.12  -0.05
     7   6    -0.08   0.02  -0.07     0.01   0.00   0.00     0.01   0.03   0.01
     8   1    -0.05  -0.22   0.00     0.01   0.02   0.01     0.04   0.00   0.05
     9   1    -0.11  -0.29  -0.14     0.00   0.02   0.01     0.00  -0.02   0.00
    10   1     0.18   0.12   0.16    -0.01  -0.01  -0.01     0.04   0.04   0.08
    11   6     0.00   0.05   0.03     0.00   0.00   0.00     0.01   0.01  -0.01
    12   8     0.00  -0.01   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    13   7    -0.01   0.00  -0.02     0.01   0.00   0.00    -0.05   0.01  -0.01
    14   1     0.46  -0.04   0.00    -0.01   0.00   0.00     0.06  -0.09   0.13
    15   1     0.07   0.08   0.11     0.01   0.00   0.00     0.39  -0.04   0.03
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03   0.03   0.00     0.38  -0.06  -0.11     0.10   0.30  -0.01
    18   1     0.01   0.01  -0.01    -0.14   0.05  -0.07     0.15   0.05  -0.07
    19   1     0.02   0.00   0.00    -0.05   0.01  -0.02     0.25   0.04   0.02
    20   6     0.00   0.00   0.00    -0.08   0.02   0.00     0.01  -0.06   0.04
    21   6     0.00   0.01  -0.01     0.15  -0.08  -0.10    -0.03   0.09  -0.05
    22   1     0.00   0.02   0.01     0.12   0.33   0.12    -0.01   0.06   0.01
    23   6     0.00   0.00   0.00    -0.10   0.02   0.10     0.00  -0.04   0.00
    24   1     0.00   0.01  -0.01     0.03   0.35   0.04     0.03  -0.02  -0.08
    25   8     0.00   0.00   0.00    -0.03   0.01  -0.02    -0.01   0.00  -0.01
    26   6     0.00   0.00   0.00     0.12   0.05   0.06    -0.01  -0.02   0.02
    27   1    -0.03   0.01  -0.01    -0.12   0.03  -0.08    -0.21   0.09  -0.08
    28   7    -0.01   0.00   0.00    -0.07   0.01  -0.01    -0.06  -0.01   0.01
    29   6     0.00   0.00   0.00     0.01  -0.06   0.00     0.01  -0.01   0.00
    30   8     0.00   0.00   0.00     0.00   0.01   0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.06   0.01   0.01    -0.01   0.00  -0.01
    32   1     0.00  -0.02  -0.02     0.14  -0.29  -0.23    -0.01  -0.07  -0.11
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.31  -0.17   0.00    -0.02  -0.01   0.00    -0.05  -0.24  -0.01
    35   1    -0.33   0.40  -0.05     0.00  -0.01   0.01     0.08  -0.06  -0.01
    36   8     0.01  -0.01  -0.01     0.00   0.00   0.00    -0.02   0.00   0.01
    37   1     0.03   0.01  -0.05     0.00   0.00   0.00    -0.05  -0.02   0.06
    38   1    -0.01   0.00   0.00    -0.30  -0.19   0.15     0.11   0.00   0.09
    39   1     0.04   0.01  -0.02    -0.19  -0.02  -0.12     0.41   0.06  -0.08
    40   1     0.05   0.01   0.00     0.25   0.01   0.00     0.26   0.13  -0.03
                     58                     59                     60
                      A                      A                      A
 Frequencies --   1181.4891              1203.4083              1238.7095
 Red. masses --      1.6678                 1.2954                 1.2969
 Frc consts  --      1.3717                 1.1053                 1.1725
 IR Inten    --     21.2779                94.2637                71.5101
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.04  -0.02   0.07     0.01   0.02   0.07     0.01   0.01   0.00
     2   6     0.04   0.10  -0.07    -0.03   0.03  -0.03    -0.01   0.00   0.01
     3   6    -0.01  -0.08   0.04     0.01  -0.02   0.01     0.00   0.00  -0.01
     4   1    -0.18   0.14  -0.03    -0.01   0.04  -0.04     0.00   0.00   0.01
     5   1     0.28   0.00  -0.16     0.10  -0.01  -0.07     0.01   0.00   0.01
     6   1    -0.21   0.17   0.07    -0.06   0.05   0.02     0.03   0.00  -0.01
     7   6     0.00  -0.05   0.01     0.02  -0.03   0.02     0.01   0.00   0.00
     8   1    -0.04   0.05  -0.08     0.00   0.08  -0.03     0.01   0.03   0.01
     9   1     0.02   0.10   0.03     0.03   0.11   0.05    -0.01   0.01   0.00
    10   1    -0.13  -0.10  -0.15    -0.07  -0.06  -0.09    -0.01  -0.01   0.00
    11   6    -0.01  -0.03   0.00     0.00  -0.04  -0.03     0.00   0.00   0.00
    12   8    -0.02   0.01   0.00    -0.02   0.01  -0.01     0.00   0.00   0.00
    13   7     0.05  -0.01  -0.01    -0.06   0.01  -0.06    -0.01   0.00  -0.01
    14   1     0.08   0.05  -0.09     0.62  -0.18   0.14     0.14  -0.03   0.02
    15   1    -0.27   0.04  -0.02     0.51   0.05   0.18     0.07   0.02   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.27  -0.01    -0.01  -0.10   0.01    -0.07   0.03  -0.06
    18   1     0.14   0.05  -0.06    -0.04  -0.02   0.03    -0.01   0.06  -0.08
    19   1     0.23   0.03   0.02    -0.10  -0.01  -0.01     0.19  -0.03   0.01
    20   6     0.00  -0.05   0.04     0.00   0.02  -0.02     0.00  -0.02   0.05
    21   6    -0.02   0.09  -0.05     0.01  -0.03   0.02    -0.01   0.03  -0.07
    22   1     0.00   0.05   0.01     0.00  -0.02  -0.01    -0.04   0.13   0.06
    23   6     0.00  -0.03   0.00     0.00   0.01   0.00     0.01  -0.02   0.03
    24   1     0.02  -0.02  -0.08    -0.01   0.01   0.03     0.03  -0.01  -0.09
    25   8    -0.01   0.00  -0.01     0.00   0.00   0.00     0.01   0.01   0.00
    26   6     0.00  -0.03   0.03     0.00   0.01  -0.02    -0.01   0.00   0.07
    27   1    -0.19   0.08  -0.08     0.07  -0.03   0.03    -0.07   0.00  -0.08
    28   7    -0.05   0.00   0.00     0.01  -0.01   0.01     0.06   0.02  -0.05
    29   6     0.01  -0.01   0.00     0.00   0.01   0.00     0.01  -0.04  -0.01
    30   8     0.01   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.01
    31   1    -0.01   0.00  -0.01     0.02   0.00   0.01    -0.12   0.01  -0.05
    32   1    -0.01  -0.06  -0.09     0.00   0.02   0.04    -0.03  -0.02  -0.09
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04   0.35   0.00    -0.03   0.04  -0.03    -0.03  -0.02   0.00
    35   1    -0.09  -0.05   0.18    -0.06  -0.11   0.33    -0.01   0.01   0.03
    36   8     0.02   0.01  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    37   1     0.05   0.02  -0.05    -0.04  -0.02   0.07    -0.02  -0.01   0.04
    38   1     0.10  -0.03   0.12    -0.03   0.03  -0.09     0.09  -0.10   0.39
    39   1     0.29   0.05  -0.06    -0.03  -0.01  -0.01    -0.22  -0.01   0.24
    40   1     0.17   0.10  -0.03     0.03  -0.02   0.01    -0.72  -0.12  -0.04
                     61                     62                     63
                      A                      A                      A
 Frequencies --   1247.6503              1251.6325              1265.1306
 Red. masses --      1.8009                 1.8653                 1.3889
 Frc consts  --      1.6516                 1.7216                 1.3098
 IR Inten    --     14.7108                61.0977               139.3951
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.04  -0.03  -0.02     0.00   0.00   0.00     0.04  -0.01   0.00
     2   6    -0.07   0.09   0.15     0.00   0.01   0.01    -0.05   0.02   0.05
     3   6     0.00  -0.05  -0.10     0.00   0.00  -0.01     0.01  -0.01  -0.04
     4   1    -0.22   0.01   0.17    -0.02   0.00   0.01    -0.05   0.00   0.04
     5   1     0.20   0.06   0.10     0.02   0.00   0.01     0.00   0.01   0.06
     6   1     0.38   0.08  -0.07     0.02   0.01   0.00     0.16   0.02  -0.03
     7   6     0.06  -0.03  -0.09     0.00   0.00  -0.01     0.03  -0.01  -0.02
     8   1     0.18   0.20   0.21     0.01   0.01   0.01     0.06   0.09   0.07
     9   1    -0.33  -0.09  -0.07    -0.03  -0.01  -0.01    -0.08   0.02   0.00
    10   1    -0.25  -0.13   0.08    -0.02  -0.01   0.01    -0.09  -0.05   0.01
    11   6     0.02   0.03  -0.03     0.00   0.00   0.00    -0.02  -0.01   0.05
    12   8     0.04  -0.01   0.01     0.00   0.00   0.00    -0.09   0.01  -0.02
    13   7    -0.01  -0.02   0.01     0.00   0.00   0.00    -0.02  -0.01  -0.01
    14   1     0.10   0.01  -0.03    -0.01   0.00   0.00     0.11  -0.03   0.01
    15   1    -0.17   0.03   0.05     0.00   0.00   0.00    -0.02   0.03   0.05
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01   0.01   0.00     0.22   0.12   0.12    -0.01   0.03   0.01
    18   1     0.00   0.00   0.00     0.22  -0.08   0.10     0.01   0.00   0.00
    19   1     0.01  -0.01   0.00    -0.28   0.23   0.01     0.00   0.01   0.00
    20   6     0.00   0.00   0.00    -0.04  -0.04  -0.09     0.00   0.00   0.00
    21   6    -0.01   0.00   0.00     0.13   0.06   0.11     0.00   0.01   0.01
    22   1    -0.01  -0.01   0.00     0.22  -0.21  -0.12     0.01  -0.02  -0.01
    23   6     0.00   0.00   0.00    -0.08  -0.01  -0.06     0.00   0.00  -0.01
    24   1     0.00  -0.01   0.00    -0.03   0.24   0.19     0.00   0.00   0.01
    25   8    -0.01   0.00   0.00     0.09   0.00   0.03    -0.01   0.00   0.00
    26   6     0.01  -0.01   0.00    -0.07   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00    -0.12   0.12   0.14    -0.01   0.01   0.00
    28   7    -0.01   0.00   0.00     0.01  -0.02   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.01    -0.02  -0.01  -0.05     0.00   0.00   0.00
    30   8     0.00   0.00   0.00    -0.04   0.00   0.00     0.00   0.00   0.00
    31   1     0.05   0.00   0.01    -0.39  -0.01  -0.13     0.03   0.00   0.01
    32   1     0.00   0.01   0.01     0.17  -0.19   0.03     0.01   0.00   0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.14   0.20   0.19     0.01   0.03   0.02    -0.13   0.02   0.05
    35   1     0.00  -0.01   0.02     0.01  -0.02   0.00     0.06   0.09  -0.13
    36   8    -0.04   0.00  -0.01     0.00   0.00   0.00     0.06  -0.02   0.04
    37   1    -0.23  -0.13   0.31    -0.01  -0.01   0.02     0.50   0.29  -0.71
    38   1    -0.02   0.00  -0.05     0.03  -0.06   0.24    -0.03  -0.02  -0.01
    39   1    -0.01   0.00  -0.04     0.21   0.02   0.10    -0.04   0.00   0.00
    40   1     0.09   0.01   0.01    -0.22   0.03  -0.03     0.00  -0.01   0.00
                     64                     65                     66
                      A                      A                      A
 Frequencies --   1265.5780              1287.5966              1294.6916
 Red. masses --      1.6171                 1.4022                 1.2584
 Frc consts  --      1.5260                 1.3697                 1.2428
 IR Inten    --     89.1108                87.9817                 4.1835
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00    -0.03  -0.01   0.00    -0.05   0.00   0.00
     2   6     0.00  -0.01  -0.01     0.03   0.02   0.03     0.04   0.01   0.04
     3   6     0.00   0.01   0.01    -0.01  -0.02   0.00    -0.01  -0.02   0.01
     4   1     0.03  -0.01  -0.01    -0.05   0.02   0.02    -0.05   0.02   0.02
     5   1    -0.02   0.00  -0.01     0.05   0.00   0.00     0.05   0.00   0.01
     6   1    -0.02  -0.02   0.00    -0.02   0.04   0.01    -0.03   0.04   0.02
     7   6     0.00   0.00   0.01    -0.01   0.02  -0.04    -0.02   0.02  -0.05
     8   1    -0.01   0.00  -0.02     0.02  -0.05   0.04     0.02  -0.05   0.05
     9   1     0.04   0.02   0.02    -0.09  -0.12  -0.06    -0.12  -0.15  -0.08
    10   1     0.03   0.01  -0.02     0.01   0.03   0.07     0.04   0.05   0.09
    11   6     0.00   0.00  -0.01     0.00  -0.01   0.00     0.00  -0.02   0.00
    12   8     0.01   0.00   0.00    -0.02   0.00   0.00    -0.02   0.01   0.00
    13   7     0.00  -0.01   0.00     0.00   0.03  -0.01     0.00   0.03  -0.01
    14   1     0.07   0.00  -0.01    -0.23  -0.02   0.07    -0.25  -0.02   0.08
    15   1    -0.01   0.02   0.03     0.26  -0.08  -0.09     0.35  -0.09  -0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.04   0.33   0.13     0.18  -0.08  -0.02    -0.16   0.09   0.02
    18   1     0.18  -0.02   0.03    -0.03  -0.02   0.03     0.02   0.02  -0.02
    19   1     0.01   0.12   0.02    -0.11   0.01  -0.01     0.09   0.00   0.01
    20   6    -0.01  -0.05  -0.02     0.00   0.02  -0.03     0.00  -0.02   0.02
    21   6     0.02   0.08   0.06     0.03  -0.03   0.01    -0.02   0.02   0.00
    22   1     0.12  -0.24  -0.12     0.00   0.06   0.02     0.00  -0.06  -0.02
    23   6    -0.02   0.00  -0.07    -0.01  -0.01   0.01     0.01   0.01  -0.01
    24   1    -0.03   0.03   0.10     0.01   0.06   0.02    -0.01  -0.05  -0.01
    25   8    -0.11   0.00  -0.03    -0.08  -0.01  -0.01     0.04   0.00   0.00
    26   6     0.02  -0.06   0.02    -0.08   0.04  -0.01     0.07  -0.03   0.01
    27   1    -0.13   0.09   0.05     0.04  -0.01   0.02    -0.04   0.01  -0.02
    28   7     0.03   0.03  -0.02     0.01  -0.03   0.00     0.00   0.02   0.00
    29   6     0.03   0.00   0.05     0.02  -0.02   0.02    -0.01   0.01  -0.01
    30   8     0.07   0.01  -0.01     0.06   0.01  -0.01    -0.03  -0.01   0.01
    31   1     0.46   0.01   0.15     0.46   0.01   0.17    -0.26  -0.01  -0.10
    32   1     0.09  -0.04   0.08     0.00  -0.02  -0.02     0.01   0.02   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.03  -0.05  -0.02     0.23   0.15   0.06     0.29   0.17   0.08
    35   1    -0.03   0.05   0.01     0.16  -0.34   0.07     0.21  -0.44   0.11
    36   8    -0.01   0.00   0.00     0.01   0.00   0.00     0.01   0.00   0.00
    37   1    -0.05  -0.03   0.07     0.04   0.02  -0.06     0.05   0.03  -0.07
    38   1    -0.37  -0.21  -0.04     0.20   0.12   0.10    -0.22  -0.12  -0.06
    39   1    -0.41  -0.05   0.00     0.33   0.03   0.12    -0.32  -0.03  -0.05
    40   1    -0.04  -0.12   0.04    -0.24   0.06  -0.06     0.11  -0.07   0.04
                     67                     68                     69
                      A                      A                      A
 Frequencies --   1354.1709              1363.5029              1391.5167
 Red. masses --      1.6384                 1.6030                 2.0642
 Frc consts  --      1.7702                 1.7558                 2.3550
 IR Inten    --      4.3093                75.2490               344.5049
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.02  -0.01    -0.01   0.13  -0.05    -0.02   0.04   0.06
     2   6     0.01  -0.01   0.00     0.05  -0.11   0.01    -0.01  -0.10  -0.02
     3   6     0.00   0.00   0.00    -0.01   0.04  -0.02     0.00   0.03  -0.01
     4   1     0.01  -0.01   0.01     0.05  -0.08   0.06     0.05  -0.06   0.04
     5   1    -0.01   0.00   0.00    -0.11   0.01   0.04    -0.05   0.01   0.02
     6   1     0.01  -0.01   0.00     0.07  -0.10  -0.03    -0.01  -0.07  -0.02
     7   6     0.00   0.00   0.00    -0.02   0.04  -0.01    -0.01   0.03  -0.03
     8   1     0.00  -0.01   0.01     0.02  -0.11   0.06     0.07  -0.03   0.12
     9   1     0.00  -0.02  -0.01     0.04  -0.12  -0.06     0.03  -0.06  -0.05
    10   1     0.02   0.01   0.01     0.06   0.06   0.04     0.05   0.05   0.08
    11   6     0.00   0.00  -0.01     0.04  -0.03  -0.07    -0.10  -0.07   0.17
    12   8     0.00   0.00   0.00    -0.01   0.01   0.01     0.00   0.01  -0.02
    13   7     0.00   0.00   0.00     0.02  -0.04   0.02    -0.02  -0.02  -0.03
    14   1     0.03   0.01  -0.01     0.30   0.06  -0.14     0.23  -0.05  -0.02
    15   1    -0.03   0.01   0.01    -0.41   0.08   0.09    -0.08   0.06   0.09
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06  -0.36  -0.13     0.02   0.04   0.01     0.01   0.00   0.00
    18   1     0.09   0.03  -0.04    -0.01  -0.01   0.01     0.00   0.00   0.00
    19   1     0.03   0.08   0.01    -0.01  -0.01   0.00     0.00   0.00   0.00
    20   6    -0.03  -0.02  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.08   0.09  -0.03    -0.01  -0.01   0.00     0.00   0.00   0.00
    22   1     0.10   0.15   0.05    -0.01  -0.01   0.00     0.00   0.00   0.00
    23   6    -0.03  -0.04   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.04   0.10  -0.10     0.00  -0.01   0.01     0.00   0.00   0.00
    25   8    -0.01   0.00  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    26   6    -0.09  -0.12   0.08     0.00   0.01  -0.01     0.00   0.00   0.00
    27   1    -0.05   0.02   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    28   7     0.03   0.03  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.01   0.06   0.05     0.00  -0.01  -0.01     0.00   0.00   0.00
    30   8     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    31   1    -0.09  -0.01  -0.05     0.02   0.00   0.01     0.01   0.00   0.00
    32   1     0.02  -0.12  -0.09     0.00   0.01   0.01     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.03   0.02    -0.14   0.32   0.14    -0.02   0.60   0.18
    35   1     0.01  -0.06   0.06    -0.04  -0.33   0.53     0.32   0.05  -0.45
    36   8     0.00   0.00   0.00    -0.03  -0.01   0.04     0.08   0.04  -0.11
    37   1     0.01   0.01  -0.02     0.06   0.06  -0.12    -0.11  -0.11   0.24
    38   1     0.32   0.37  -0.58     0.00  -0.03   0.08     0.02   0.00   0.01
    39   1    -0.27  -0.02   0.02     0.05   0.01  -0.01     0.00   0.00  -0.01
    40   1     0.05  -0.11   0.05     0.01   0.02  -0.01     0.02   0.00   0.00
                     70                     71                     72
                      A                      A                      A
 Frequencies --   1413.6853              1419.4902              1423.1682
 Red. masses --      1.3318                 1.3569                 1.3655
 Frc consts  --      1.5682                 1.6109                 1.6295
 IR Inten    --      5.5050                16.1738                20.3384
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.01   0.00     0.00   0.04   0.01    -0.01   0.00   0.00
     2   6    -0.01   0.00   0.00    -0.13  -0.02  -0.01     0.03   0.01   0.00
     3   6     0.00   0.00   0.01     0.01  -0.01   0.06     0.00   0.00  -0.01
     4   1     0.02   0.00  -0.02     0.15   0.01  -0.17    -0.03   0.00   0.03
     5   1     0.02   0.00  -0.02     0.11  -0.02  -0.16    -0.01   0.01   0.03
     6   1     0.00   0.00   0.01    -0.03  -0.03   0.05     0.01   0.01  -0.01
     7   6     0.00   0.00   0.00     0.02   0.01  -0.03     0.00   0.00   0.01
     8   1     0.00   0.02   0.00     0.07   0.06   0.09    -0.02  -0.01  -0.03
     9   1    -0.01   0.01   0.00    -0.06   0.06  -0.01     0.01  -0.01   0.00
    10   1     0.01   0.00   0.01     0.00   0.01   0.14     0.01   0.00  -0.04
    11   6     0.00   0.00  -0.01     0.02   0.02  -0.04     0.00   0.00   0.01
    12   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    13   7     0.00   0.00   0.00    -0.01  -0.03   0.00     0.00   0.00   0.00
    14   1     0.03   0.00  -0.01     0.19   0.01  -0.07    -0.02   0.00   0.01
    15   1    -0.02   0.00   0.01    -0.23   0.05   0.05     0.04  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.80  -0.19  -0.09    -0.06   0.14   0.03     0.24   0.68   0.13
    18   1     0.15  -0.09   0.14    -0.02   0.01  -0.01    -0.02  -0.01   0.06
    19   1    -0.03   0.02  -0.05     0.00  -0.02   0.00    -0.01  -0.12  -0.03
    20   6     0.01   0.01  -0.06     0.00   0.01   0.01    -0.01   0.04   0.00
    21   6    -0.13   0.05   0.03     0.02  -0.03  -0.01     0.00  -0.13  -0.03
    22   1    -0.10  -0.03   0.03     0.01   0.01  -0.01    -0.02   0.04  -0.03
    23   6     0.03  -0.01   0.02     0.00   0.00  -0.01     0.00   0.02  -0.04
    24   1     0.01  -0.12  -0.07    -0.01   0.03   0.04    -0.03   0.06   0.18
    25   8     0.00   0.00  -0.01     0.00   0.00   0.00    -0.01   0.01  -0.03
    26   6     0.02  -0.03  -0.01    -0.01   0.00   0.00    -0.03  -0.03   0.03
    27   1     0.16  -0.04   0.16    -0.01  -0.01  -0.03     0.07  -0.06  -0.06
    28   7     0.00   0.03   0.01     0.00   0.00   0.00     0.00   0.03  -0.01
    29   6     0.01  -0.02   0.02     0.00   0.00   0.00     0.03  -0.01   0.07
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    31   1    -0.07   0.00  -0.03    -0.01   0.00   0.00    -0.18   0.00  -0.09
    32   1    -0.04   0.00  -0.11     0.01   0.01   0.04     0.01   0.09   0.16
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.10  -0.04  -0.02     0.80  -0.06  -0.06    -0.14  -0.05   0.00
    35   1     0.04  -0.01  -0.04     0.11   0.05  -0.16     0.03  -0.05   0.00
    36   8     0.00   0.00   0.00    -0.02  -0.01   0.02     0.00   0.00   0.00
    37   1     0.00   0.00  -0.01     0.02   0.03  -0.05     0.00  -0.01   0.01
    38   1     0.06  -0.11   0.20     0.09   0.04   0.00     0.40   0.19  -0.03
    39   1    -0.22  -0.01  -0.04    -0.01   0.00  -0.01    -0.19   0.00   0.01
    40   1     0.07  -0.04   0.04     0.02   0.00   0.01     0.05  -0.07   0.04
                     73                     74                     75
                      A                      A                      A
 Frequencies --   1431.2224              1445.4698              1463.7765
 Red. masses --      1.2774                 1.4131                 1.2650
 Frc consts  --      1.5417                 1.7395                 1.5970
 IR Inten    --      3.7947                42.3261                14.8837
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.06  -0.08  -0.01     0.01  -0.01   0.00     0.00   0.00   0.00
     2   6    -0.07  -0.07  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.02   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.01   0.02   0.01    -0.01   0.00   0.01    -0.01   0.00   0.00
     5   1    -0.08  -0.03  -0.05    -0.01   0.00   0.00    -0.01   0.00   0.00
     6   1    -0.04  -0.08  -0.01     0.00   0.00   0.00    -0.01   0.00   0.00
     7   6     0.00   0.01  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.08   0.07   0.13     0.01   0.04   0.02     0.00  -0.01  -0.01
     9   1     0.02   0.06  -0.01     0.00   0.02   0.00     0.00  -0.01   0.00
    10   1     0.07   0.04   0.12     0.05   0.02   0.01    -0.01   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.02   0.04   0.01     0.00   0.01   0.00     0.00   0.00   0.00
    14   1    -0.24  -0.01   0.08    -0.05   0.00   0.02     0.01   0.00   0.00
    15   1     0.20  -0.04  -0.06     0.07  -0.01  -0.01    -0.01   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.07   0.05   0.01    -0.16  -0.04   0.00    -0.12   0.03   0.02
    18   1     0.01  -0.01   0.02     0.03   0.04  -0.04     0.45   0.05   0.17
    19   1     0.00  -0.01  -0.01     0.00  -0.01   0.01     0.48  -0.12  -0.13
    20   6     0.00   0.00   0.00    -0.01   0.00   0.01    -0.12   0.04  -0.01
    21   6    -0.01  -0.01   0.00     0.04   0.00   0.00     0.03  -0.02   0.00
    22   1    -0.01   0.01   0.00     0.07  -0.07  -0.01     0.07  -0.26  -0.03
    23   6     0.00   0.00   0.00    -0.01   0.02   0.01    -0.02   0.06   0.03
    24   1     0.00   0.00   0.02    -0.01  -0.04  -0.08    -0.06  -0.19  -0.15
    25   8     0.00   0.00  -0.01     0.01  -0.01   0.05     0.00   0.00   0.00
    26   6     0.00   0.00   0.01    -0.05  -0.05  -0.07     0.00   0.02   0.00
    27   1     0.02  -0.01   0.01    -0.01  -0.03  -0.06     0.36  -0.32   0.11
    28   7     0.00   0.00  -0.01    -0.01   0.05   0.03     0.00  -0.01   0.00
    29   6     0.01   0.00   0.02    -0.05   0.01  -0.12     0.01   0.00   0.01
    30   8     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
    31   1    -0.06   0.00  -0.03     0.28   0.00   0.13    -0.01   0.00  -0.01
    32   1    -0.01   0.01   0.01     0.05  -0.06  -0.04     0.14  -0.15  -0.16
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.12   0.49   0.12    -0.02   0.05   0.02     0.00   0.00   0.00
    35   1    -0.51   0.37   0.32    -0.07   0.04   0.06     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.03   0.02  -0.06     0.51  -0.06   0.48    -0.03   0.02  -0.04
    39   1     0.00   0.00   0.02    -0.39  -0.01  -0.10     0.09   0.00   0.00
    40   1    -0.04  -0.01  -0.01     0.32  -0.09   0.11    -0.04   0.04  -0.02
                     76                     77                     78
                      A                      A                      A
 Frequencies --   1467.1059              1484.3487              1489.8000
 Red. masses --      1.2638                 1.2373                 1.2314
 Frc consts  --      1.6027                 1.6062                 1.6103
 IR Inten    --     17.1783                 9.9584                10.3045
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.01   0.00     0.00   0.00   0.00    -0.01   0.01   0.00
     2   6     0.04   0.01   0.00     0.00   0.00   0.00     0.02   0.02   0.01
     3   6    -0.12   0.01   0.04     0.00   0.00   0.00     0.06  -0.01  -0.03
     4   1     0.34  -0.23  -0.27     0.00   0.00   0.00    -0.19   0.12   0.14
     5   1     0.43   0.15  -0.19     0.00   0.00   0.00    -0.22  -0.07   0.16
     6   1     0.49  -0.08   0.03    -0.01   0.00   0.00    -0.25   0.11  -0.01
     7   6    -0.05  -0.04  -0.03     0.00   0.00   0.00    -0.07  -0.08  -0.06
     8   1     0.06   0.17   0.19     0.00   0.01   0.00     0.11   0.28   0.30
     9   1     0.20   0.21   0.02     0.00   0.01   0.00     0.27   0.47   0.06
    10   1     0.21   0.07   0.12     0.01   0.00   0.00     0.34   0.10   0.35
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    14   1    -0.05  -0.01   0.03     0.00   0.00   0.00     0.03  -0.01   0.00
    15   1     0.04   0.00  -0.01     0.00   0.00   0.00    -0.05   0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00    -0.06  -0.11  -0.01     0.00   0.00   0.00
    18   1     0.01   0.00   0.00     0.24   0.03   0.07     0.00   0.00   0.00
    19   1     0.01   0.00   0.00     0.27   0.01  -0.06     0.00   0.00   0.00
    20   6     0.00   0.00   0.00    -0.06   0.01  -0.01     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.03   0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00    -0.02   0.52   0.05     0.00  -0.01   0.00
    23   6     0.00   0.00   0.00     0.01  -0.11  -0.06     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.11   0.36   0.26     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.00  -0.02     0.00   0.00   0.00
    27   1     0.01  -0.01   0.00     0.19  -0.16   0.12     0.00   0.00   0.00
    28   7     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00  -0.02     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.05   0.00   0.02    -0.01   0.00   0.00
    32   1     0.00   0.00   0.00    -0.20   0.25   0.38     0.00   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.13   0.01   0.00     0.00   0.00   0.00    -0.03  -0.08  -0.02
    35   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.09  -0.09  -0.04
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    37   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00  -0.01   0.00
    38   1    -0.01   0.00  -0.01    -0.03  -0.06   0.09    -0.01   0.00  -0.01
    39   1     0.02   0.00   0.00    -0.03   0.00   0.00     0.03   0.00   0.00
    40   1    -0.01   0.00   0.00     0.05  -0.03   0.02    -0.01   0.01   0.00
                     79                     80                     81
                      A                      A                      A
 Frequencies --   1515.4039              1531.8673              1534.8570
 Red. masses --      2.2712                 1.0414                 1.9142
 Frc consts  --      3.0730                 1.4399                 2.6569
 IR Inten    --    195.1068                 1.6259               139.5693
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05   0.05  -0.17     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.03   0.04   0.03     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.02   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.06   0.02  -0.11     0.00   0.00   0.00    -0.01   0.02  -0.02
     5   1     0.03   0.01   0.07     0.00   0.00   0.00    -0.01  -0.01   0.00
     6   1     0.02   0.15   0.04     0.00   0.00   0.00     0.01   0.01   0.00
     7   6     0.02  -0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.04   0.05  -0.12     0.00   0.00   0.00     0.01  -0.02   0.03
     9   1    -0.15   0.16   0.06     0.00   0.00   0.00     0.04  -0.01  -0.01
    10   1     0.00  -0.01   0.12     0.00   0.00   0.00    -0.02   0.00  -0.02
    11   6    -0.12  -0.09   0.19     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.01  -0.02     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.00   0.04     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01   0.10  -0.10     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.12  -0.05  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.05  -0.04  -0.01     0.26   0.20   0.03
    18   1     0.00   0.00   0.00     0.19   0.28  -0.37     0.27  -0.02   0.17
    19   1     0.00   0.00   0.00    -0.19   0.26   0.10    -0.19  -0.41  -0.05
    20   6     0.00   0.00   0.00    -0.01  -0.02   0.03     0.00   0.04   0.01
    21   6     0.00   0.00   0.00     0.00   0.01   0.00    -0.03   0.00  -0.01
    22   1     0.00   0.00   0.00    -0.34   0.15   0.04    -0.08  -0.08  -0.01
    23   6     0.00   0.00   0.00     0.02   0.02  -0.03     0.01  -0.01   0.00
    24   1     0.00   0.00   0.00    -0.16  -0.25   0.40     0.05   0.13   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.04  -0.02   0.07
    26   6     0.00   0.00   0.00     0.00   0.00   0.01     0.02  -0.02   0.13
    27   1     0.00   0.00   0.00     0.16  -0.26  -0.21    -0.05  -0.09  -0.38
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01  -0.02
    29   6     0.00   0.00   0.00     0.00   0.00  -0.01    -0.11   0.05  -0.19
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.02
    31   1     0.00   0.00   0.00     0.01   0.00   0.00     0.27  -0.01   0.14
    32   1     0.00   0.00   0.00     0.25  -0.19  -0.01    -0.13   0.08  -0.09
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.23  -0.45  -0.13     0.00   0.00   0.00     0.00   0.00   0.00
    35   1    -0.27  -0.17   0.56     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.07   0.03  -0.08     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.03  -0.06   0.12     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.00  -0.01    -0.02   0.00  -0.02    -0.18   0.10  -0.34
    39   1     0.01   0.00   0.00     0.01   0.00   0.00     0.06   0.00   0.09
    40   1    -0.01   0.01   0.00    -0.01   0.00   0.00    -0.12  -0.04  -0.01
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1539.0324              1545.8411              1551.0997
 Red. masses --      1.0588                 1.1266                 1.0460
 Frc consts  --      1.4776                 1.5861                 1.4828
 IR Inten    --      2.4045                11.3403                 9.4355
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.01   0.00  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
     2   6    -0.02   0.02   0.01     0.00   0.00   0.00    -0.03   0.00   0.00
     3   6     0.01  -0.03   0.01     0.00   0.00   0.00     0.00   0.00  -0.04
     4   1    -0.06   0.23  -0.25     0.00   0.00   0.00     0.21  -0.39   0.23
     5   1    -0.18  -0.09  -0.01     0.00   0.00   0.00     0.28   0.18   0.41
     6   1     0.15   0.21   0.04     0.00   0.00   0.00    -0.32   0.15  -0.01
     7   6    -0.04   0.02   0.00     0.00   0.00   0.00    -0.02   0.00   0.02
     8   1     0.18  -0.10   0.46     0.00   0.01   0.00     0.03   0.29   0.08
     9   1     0.52  -0.29  -0.13     0.00  -0.01   0.00     0.10  -0.26  -0.06
    10   1    -0.14  -0.05  -0.33     0.00   0.00  -0.01     0.19   0.05  -0.33
    11   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.01  -0.01   0.01     0.00   0.00   0.00    -0.01  -0.01   0.01
    15   1    -0.01   0.01   0.01     0.00   0.00   0.00    -0.02   0.01   0.01
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1    -0.01  -0.01   0.00    -0.01   0.10   0.00     0.00   0.00   0.00
    18   1    -0.01   0.00  -0.01    -0.30  -0.13   0.05     0.01   0.01  -0.01
    19   1     0.01   0.02   0.00     0.34   0.26  -0.02    -0.01   0.00   0.00
    20   6     0.00   0.00   0.00    -0.01  -0.02  -0.03     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.02  -0.02  -0.02     0.00   0.00   0.00
    22   1     0.01   0.00   0.00    -0.43  -0.10   0.03     0.00  -0.01   0.00
    23   6     0.00   0.00   0.00     0.03   0.01   0.00     0.00   0.00   0.00
    24   1     0.00  -0.01   0.00    -0.02   0.06   0.32     0.01   0.02  -0.01
    25   8     0.00   0.00   0.00     0.01  -0.01   0.02     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00  -0.01   0.04     0.00   0.00   0.00
    27   1     0.00   0.00   0.01     0.03   0.17   0.50     0.00  -0.01  -0.01
    28   7     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    29   6     0.00   0.00   0.01    -0.03   0.02  -0.06     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    31   1    -0.01   0.00   0.00     0.10   0.00   0.05     0.00   0.00   0.00
    32   1     0.01   0.00   0.01    -0.05  -0.04  -0.28    -0.01   0.01  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.04  -0.07  -0.01     0.00   0.00   0.00     0.11   0.00  -0.01
    35   1    -0.02   0.00   0.04     0.00   0.00   0.00    -0.03   0.02   0.02
    36   8     0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01  -0.02   0.01     0.00   0.00   0.00     0.01   0.00  -0.02
    38   1     0.01   0.00   0.01     0.02   0.06  -0.09    -0.01   0.00   0.00
    39   1    -0.01   0.00   0.00    -0.01   0.00   0.04     0.02   0.00   0.00
    40   1     0.01   0.00   0.00     0.00  -0.04   0.01     0.00   0.00   0.00
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1551.9335              1562.0125              1565.7963
 Red. masses --      1.0458                 1.1950                 1.0633
 Frc consts  --      1.4841                 1.7178                 1.5360
 IR Inten    --     15.6862                11.9383                 6.1793
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.02
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.03
     3   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.02  -0.03  -0.02
     4   1    -0.01   0.01  -0.01     0.01  -0.02   0.01     0.22  -0.11  -0.22
     5   1    -0.01  -0.01  -0.01     0.01   0.01   0.02     0.03   0.09   0.46
     6   1     0.01  -0.01   0.00    -0.01   0.01   0.00    -0.03   0.52   0.07
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.02  -0.02
     8   1     0.00  -0.01   0.00     0.00  -0.02   0.01     0.01  -0.39   0.00
     9   1    -0.01   0.01   0.00     0.01   0.01   0.00     0.01   0.22   0.04
    10   1    -0.01   0.00   0.01    -0.02   0.00   0.02    -0.27  -0.07   0.30
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01  -0.02
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.03  -0.01   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.03   0.08   0.05     0.16   0.13   0.00     0.00   0.00   0.00
    18   1     0.06   0.23  -0.35    -0.17   0.07  -0.21     0.00   0.00   0.01
    19   1    -0.09   0.35   0.09     0.12   0.37   0.05     0.00  -0.01   0.00
    20   6    -0.01  -0.02   0.01     0.00  -0.02  -0.01     0.00   0.00   0.00
    21   6    -0.01  -0.03   0.02    -0.05  -0.04  -0.02     0.00   0.00   0.00
    22   1     0.03  -0.31  -0.03     0.45   0.19  -0.02    -0.02  -0.01   0.00
    23   6     0.01  -0.01   0.03    -0.04   0.01   0.00     0.00   0.00   0.00
    24   1     0.19   0.39  -0.22    -0.05  -0.24  -0.29     0.00   0.01   0.01
    25   8     0.00   0.00   0.00     0.01  -0.01   0.03     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.01   0.00   0.05     0.00   0.00   0.00
    27   1     0.19  -0.20  -0.02     0.14  -0.02   0.27     0.00   0.00  -0.01
    28   7     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.01    -0.04   0.02  -0.07     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    31   1    -0.02   0.00  -0.01     0.10   0.00   0.05     0.00   0.00   0.00
    32   1    -0.38   0.23  -0.24     0.18  -0.02   0.39    -0.01   0.00  -0.01
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04   0.07   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.05  -0.03
    36   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.01   0.00   0.01
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.02  -0.01
    38   1     0.00   0.01  -0.01    -0.05   0.05  -0.12     0.01   0.00   0.01
    39   1    -0.01   0.00   0.02     0.04   0.00   0.00    -0.02   0.00   0.00
    40   1     0.01  -0.03   0.01    -0.07   0.03  -0.02     0.01  -0.01   0.00
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1570.2637              1707.8657              1709.2304
 Red. masses --      1.0534                 1.1029                 1.0911
 Frc consts  --      1.5304                 1.8954                 1.8780
 IR Inten    --     24.8394               122.9369               126.0009
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00   0.01     0.00   0.00   0.00    -0.01   0.01  -0.02
     2   6     0.01  -0.04   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00  -0.03   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.02   0.23  -0.39     0.00   0.00   0.00     0.00   0.00   0.01
     5   1    -0.24  -0.08   0.14     0.00   0.00   0.00     0.01   0.00   0.00
     6   1     0.22   0.39   0.07     0.00   0.00   0.00    -0.01   0.00   0.00
     7   6     0.00  -0.02   0.02     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.11   0.41  -0.25     0.00  -0.01   0.00    -0.01  -0.04  -0.03
     9   1    -0.28  -0.12   0.01     0.00   0.00   0.00    -0.02   0.02   0.00
    10   1     0.35   0.11  -0.15    -0.01   0.00   0.01    -0.02  -0.01   0.03
    11   6     0.01   0.01  -0.01    -0.01   0.00   0.00    -0.02   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.01
    13   7     0.00   0.00   0.00     0.01   0.00  -0.01     0.04   0.00  -0.06
    14   1     0.01  -0.02   0.02    -0.05  -0.07   0.09    -0.27  -0.39   0.49
    15   1    -0.02   0.02   0.02    -0.02   0.08   0.10    -0.18   0.42   0.52
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.02   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.01   0.00   0.00    -0.03   0.00   0.00     0.01   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00  -0.01  -0.01     0.02   0.05   0.03     0.00  -0.01  -0.01
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00    -0.01  -0.01   0.01     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.04  -0.03   0.05    -0.01   0.01  -0.01
    29   6     0.00   0.00   0.00    -0.03   0.00   0.01     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.02   0.00  -0.01     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.01    -0.03   0.02  -0.02     0.01   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1    -0.02   0.10   0.05     0.00   0.00   0.00     0.02  -0.03  -0.01
    35   1     0.02   0.02  -0.04    -0.01  -0.01   0.01    -0.02  -0.04   0.04
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.01  -0.03   0.00     0.00   0.00   0.00     0.01   0.00  -0.01
    38   1    -0.01   0.00  -0.01     0.03   0.01   0.00     0.00   0.00   0.00
    39   1     0.02   0.00   0.00    -0.18  -0.09  -0.68     0.03   0.02   0.12
    40   1    -0.01   0.01   0.00    -0.25   0.58  -0.21     0.05  -0.11   0.04
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1776.3882              1806.6467              3112.4954
 Red. masses --      8.5628                 8.3033                 1.0381
 Frc consts  --     15.9200                15.9679                 5.9252
 IR Inten    --   1204.3380               346.1198                28.6939
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01   0.00  -0.02    -0.03   0.01  -0.05     0.00   0.00   0.00
     2   6     0.00   0.01   0.00    -0.01   0.02   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00  -0.01   0.00     0.05   0.01  -0.02
     4   1     0.00   0.01  -0.01    -0.01   0.02  -0.02    -0.40  -0.41  -0.29
     5   1     0.00   0.00   0.01     0.00   0.00   0.02    -0.12   0.37  -0.07
     6   1    -0.01   0.02   0.00    -0.02   0.04   0.00     0.00  -0.09   0.60
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.01   0.01
     8   1     0.00   0.00   0.00     0.01  -0.02   0.01    -0.11   0.00   0.05
     9   1     0.01   0.00   0.00     0.02   0.00   0.00    -0.01   0.05  -0.17
    10   1    -0.01   0.00  -0.01    -0.03  -0.01  -0.02     0.04  -0.12   0.01
    11   6     0.18  -0.04   0.07     0.59  -0.12   0.23     0.00   0.00   0.00
    12   8    -0.10   0.02  -0.04    -0.34   0.07  -0.14     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.01  -0.01   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.04   0.06    -0.07  -0.09   0.11     0.00   0.00   0.00
    15   1    -0.04   0.05   0.06    -0.12   0.11   0.14     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.06   0.04   0.03    -0.01  -0.01  -0.01     0.00   0.00   0.00
    18   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.04  -0.01   0.01     0.01   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.01   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    22   1    -0.01  -0.04  -0.01     0.00   0.01   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.01   0.02   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8    -0.08  -0.01   0.00     0.02   0.00   0.00     0.00   0.00   0.00
    26   6    -0.04  -0.02   0.07     0.01   0.01  -0.02     0.00   0.00   0.00
    27   1     0.01  -0.01  -0.02     0.00   0.00   0.01     0.00   0.00   0.00
    28   7     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.60   0.11  -0.21    -0.18  -0.03   0.06     0.00   0.00   0.00
    30   8    -0.35  -0.07   0.12     0.11   0.02  -0.03     0.00   0.00   0.00
    31   1     0.38   0.00   0.15    -0.11   0.00  -0.04     0.00   0.00   0.00
    32   1    -0.03   0.02  -0.01     0.01   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.01  -0.03  -0.01     0.03  -0.07  -0.04     0.00   0.01  -0.04
    35   1    -0.01   0.03  -0.04    -0.02   0.09  -0.14     0.02   0.02   0.01
    36   8    -0.01   0.01  -0.01    -0.05   0.01  -0.03     0.00   0.00   0.00
    37   1    -0.08  -0.05   0.13    -0.26  -0.15   0.41     0.00   0.00   0.00
    38   1    -0.02   0.00   0.01     0.00   0.00  -0.01     0.00   0.00   0.00
    39   1    -0.08  -0.03  -0.23     0.02   0.01   0.05     0.00   0.00   0.00
    40   1    -0.18   0.21  -0.10     0.05  -0.04   0.02     0.00   0.00   0.00
                     94                     95                     96
                      A                      A                      A
 Frequencies --   3113.6431              3117.2519              3119.9557
 Red. masses --      1.0374                 1.0490                 1.0584
 Frc consts  --      5.9255                 6.0057                 6.0699
 IR Inten    --     39.3994                 7.5636                19.2190
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00  -0.01   0.03     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.00  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.07  -0.07  -0.05     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.02   0.05  -0.01     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00  -0.03   0.18     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.02  -0.02  -0.04     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.36  -0.01  -0.17     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.05  -0.18   0.66     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.14   0.36  -0.03     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00  -0.01   0.07     0.00   0.00   0.00     0.04  -0.14   0.62
    18   1     0.03  -0.15  -0.09     0.00   0.00   0.00     0.10  -0.43  -0.27
    19   1     0.01  -0.02   0.11     0.00   0.00   0.00     0.04  -0.05   0.25
    20   6    -0.01   0.00   0.00     0.00   0.00   0.00    -0.03   0.01   0.01
    21   6     0.00   0.00  -0.01     0.00   0.00   0.00     0.00   0.01  -0.05
    22   1    -0.07   0.10  -0.56     0.00   0.00   0.00     0.01  -0.01   0.07
    23   6    -0.02   0.04   0.03     0.00   0.00   0.00     0.01  -0.01   0.00
    24   1     0.59  -0.20   0.12     0.00   0.00   0.00    -0.20   0.07  -0.04
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.10   0.11  -0.04     0.00   0.00   0.00     0.27   0.32  -0.12
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.28  -0.31   0.12     0.00   0.00   0.00     0.09   0.10  -0.04
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00    -0.02   0.11  -0.39     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.04   0.02   0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                     97                     98                     99
                      A                      A                      A
 Frequencies --   3123.1477              3123.4900              3153.0512
 Red. masses --      1.0634                 1.0749                 1.0843
 Frc consts  --      6.1115                 6.1790                 6.3512
 IR Inten    --     22.5960                20.5084                 3.3031
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.02  -0.07     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.01   0.00   0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00    -0.10  -0.10  -0.07     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.03   0.11  -0.02     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     7   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.25  -0.01  -0.11     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.02  -0.05   0.21     0.00   0.00   0.00
    10   1     0.00   0.00   0.00    -0.09   0.24  -0.01     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.05  -0.16   0.70     0.00   0.00   0.00     0.00   0.01  -0.06
    18   1    -0.09   0.36   0.23     0.00   0.00   0.00     0.00   0.00   0.00
    19   1    -0.05   0.07  -0.35     0.00   0.00   0.00     0.00  -0.01   0.03
    20   6     0.03  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.01  -0.06     0.00   0.00   0.00     0.00   0.00   0.01
    22   1    -0.02   0.03  -0.16     0.00   0.00   0.00     0.00   0.00   0.02
    23   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.02  -0.01   0.01     0.00   0.00   0.00    -0.02   0.01   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.01   0.00     0.00   0.00   0.00    -0.03   0.07   0.03
    27   1    -0.22  -0.25   0.10     0.00   0.00   0.00     0.03   0.03  -0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.04  -0.25   0.84     0.00   0.00   0.00
    35   1     0.00   0.00   0.00    -0.04  -0.03  -0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.03  -0.07  -0.03     0.00   0.00   0.00     0.37  -0.83  -0.39
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
                    100                    101                    102
                      A                      A                      A
 Frequencies --   3161.9945              3175.7432              3178.7499
 Red. masses --      1.0864                 1.1019                 1.1031
 Frc consts  --      6.4000                 6.5476                 6.5672
 IR Inten    --      9.1872                48.2749                30.6920
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.06  -0.04  -0.04     0.00   0.00   0.00    -0.01   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
     3   6     0.00   0.00   0.01     0.00   0.00   0.00    -0.03  -0.02  -0.08
     4   1    -0.03  -0.04  -0.02     0.00   0.00   0.00     0.41   0.42   0.28
     5   1     0.01  -0.02   0.01     0.00   0.00   0.00     0.00  -0.02  -0.02
     6   1     0.00   0.01  -0.09     0.00   0.00   0.00    -0.02  -0.11   0.70
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.02
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.01  -0.04
     9   1     0.00   0.01  -0.03     0.00   0.00   0.00    -0.01   0.04  -0.14
    10   1    -0.01   0.02   0.00     0.00   0.00   0.00    -0.04   0.11   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.01  -0.02   0.11     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.01  -0.02  -0.01     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.01  -0.04     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.05  -0.10   0.60     0.00   0.00   0.00
    23   6     0.00   0.00   0.00    -0.07   0.01  -0.05     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.68  -0.23   0.12     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.16   0.20  -0.09     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00  -0.02   0.05     0.00   0.00   0.00     0.00  -0.03   0.10
    35   1     0.69   0.53   0.47     0.00   0.00   0.00     0.06   0.05   0.04
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00  -0.01   0.00     0.00   0.00   0.00
    39   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    103                    104                    105
                      A                      A                      A
 Frequencies --   3183.1670              3184.4447              3191.2320
 Red. masses --      1.1025                 1.0998                 1.1019
 Frc consts  --      6.5816                 6.5712                 6.6116
 IR Inten    --     37.8805                35.5630                34.7431
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00  -0.01     0.00   0.00   0.00
     3   6     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.13   0.12   0.09     0.00   0.00   0.00
     5   1     0.00   0.00   0.00    -0.06   0.17  -0.04     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00  -0.02   0.09     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.02   0.05  -0.07     0.00   0.00   0.00
     8   1     0.00   0.00   0.00    -0.44   0.02   0.19     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.05  -0.15   0.61     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.18  -0.48   0.01     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.02  -0.08
    18   1    -0.14   0.54   0.35     0.00   0.00   0.00    -0.02   0.07   0.05
    19   1     0.01  -0.03   0.07     0.00   0.00   0.00     0.01  -0.02   0.10
    20   6    -0.03  -0.09  -0.02     0.00   0.00   0.00     0.00  -0.01  -0.01
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.01
    22   1     0.01  -0.01   0.07     0.00   0.00   0.00    -0.06   0.07  -0.48
    23   6     0.00   0.01  -0.01     0.00   0.00   0.00    -0.05  -0.05   0.06
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.11  -0.05   0.03
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.47   0.52  -0.22     0.00   0.00   0.00     0.04   0.04  -0.02
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1    -0.05  -0.06   0.02     0.00   0.00   0.00     0.53   0.61  -0.22
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.01  -0.04   0.15     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.03   0.03   0.02     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1    -0.01   0.03   0.02     0.00   0.00   0.00     0.00  -0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   3192.9467              3195.5608              3209.3903
 Red. masses --      1.0998                 1.1015                 1.1011
 Frc consts  --      6.6062                 6.6275                 6.6820
 IR Inten    --     26.6189                43.4139                31.8879
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.01  -0.08   0.02     0.00  -0.02   0.01     0.00   0.00   0.00
     4   1     0.17   0.16   0.12     0.05   0.05   0.04     0.00   0.00   0.00
     5   1    -0.28   0.79  -0.15    -0.09   0.24  -0.05     0.00   0.00   0.00
     6   1     0.01   0.02  -0.26     0.00   0.01  -0.08     0.00   0.00   0.00
     7   6    -0.02   0.01   0.02     0.07  -0.05  -0.02     0.00   0.00   0.00
     8   1     0.28   0.00  -0.12    -0.59   0.00   0.27     0.00   0.00   0.00
     9   1    -0.02   0.03  -0.12     0.01  -0.01  -0.02     0.00   0.00   0.00
    10   1     0.03  -0.10   0.01    -0.23   0.66  -0.04     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.03   0.11
    18   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.05   0.23   0.13
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.14  -0.17   0.86
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.02  -0.09
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.01
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01  -0.01   0.06
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.01   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.22  -0.25   0.09
    28   7     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.04  -0.05   0.02
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.03  -0.09     0.00   0.01  -0.02     0.00   0.00   0.00
    35   1     0.01   0.01   0.01    -0.01   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.01   0.00
    39   1     0.00   0.00   0.00     0.00   0.01   0.00     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   3600.7538              3607.1735              3668.8946
 Red. masses --      1.0539                 1.0531                 1.0926
 Frc consts  --      8.0506                 8.0730                 8.6652
 IR Inten    --     34.0115                56.9153                29.5914
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1    -0.01   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.00   0.00   0.01     0.01  -0.01  -0.06    -0.01  -0.07   0.00
    14   1     0.00  -0.08  -0.06     0.04   0.62   0.46     0.03   0.41   0.33
    15   1     0.01   0.07  -0.05    -0.10  -0.51   0.34     0.09   0.54  -0.38
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.01   0.04  -0.04     0.00   0.01  -0.01     0.00   0.03   0.03
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.01     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    38   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.01   0.00
    39   1     0.13  -0.82   0.03     0.02  -0.11   0.00     0.04  -0.27   0.02
    40   1    -0.03   0.20   0.50     0.00   0.03   0.07     0.03  -0.15  -0.41
                    112                    113                    114
                      A                      A                      A
 Frequencies --   3669.8931              3875.3774              3926.7310
 Red. masses --      1.0921                 1.0653                 1.0675
 Frc consts  --      8.6662                 9.4267                 9.6978
 IR Inten    --    130.3716               262.2679               258.2097
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     2   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     3   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     5   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     6   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     7   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     8   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
     9   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    11   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    12   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    13   7     0.01   0.04   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   1    -0.02  -0.25  -0.20     0.00   0.00   0.00     0.00   0.00   0.00
    15   1    -0.06  -0.33   0.23     0.00   0.00   0.00     0.00   0.00   0.00
    16  29     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    17   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    18   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    19   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    20   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    21   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    22   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    23   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    24   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    25   8     0.00   0.00   0.00     0.02   0.02  -0.06     0.00   0.00   0.00
    26   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    27   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   7    -0.01   0.05   0.05     0.00   0.00   0.00     0.00   0.00   0.00
    29   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    30   8     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    31   1     0.00   0.00   0.00    -0.29  -0.27   0.92     0.00   0.00   0.00
    32   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    33  17     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    34   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   8     0.00   0.00   0.00     0.00   0.00   0.00     0.06  -0.01   0.03
    37   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.88   0.18  -0.43
    38   1     0.01  -0.01  -0.01     0.00   0.00   0.00     0.00   0.00   0.00
    39   1     0.07  -0.45   0.03     0.00   0.00   0.00     0.00   0.00   0.00
    40   1     0.05  -0.24  -0.67     0.00   0.00   0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number  6 and mass  12.00000
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  1 and mass   1.00783
 Atom     6 has atomic number  1 and mass   1.00783
 Atom     7 has atomic number  6 and mass  12.00000
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  6 and mass  12.00000
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  1 and mass   1.00783
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number 29 and mass  62.92960
 Atom    17 has atomic number  1 and mass   1.00783
 Atom    18 has atomic number  1 and mass   1.00783
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  6 and mass  12.00000
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  1 and mass   1.00783
 Atom    25 has atomic number  8 and mass  15.99491
 Atom    26 has atomic number  6 and mass  12.00000
 Atom    27 has atomic number  1 and mass   1.00783
 Atom    28 has atomic number  7 and mass  14.00307
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  8 and mass  15.99491
 Atom    31 has atomic number  1 and mass   1.00783
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number 17 and mass  34.96885
 Atom    34 has atomic number  1 and mass   1.00783
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  8 and mass  15.99491
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  1 and mass   1.00783
 Atom    40 has atomic number  1 and mass   1.00783
 Molecular mass:   332.05641 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  3248.334519460.25546**********
           X            1.00000  -0.00262   0.00035
           Y            0.00263   0.99983  -0.01817
           Z           -0.00030   0.01817   0.99983
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.02666     0.00916     0.00811
 Rotational constants (GHZ):           0.55559     0.19077     0.16897
 Zero-point vibrational energy     916374.6 (Joules/Mol)
                                  219.01879 (Kcal/Mol)
 Warning -- explicit consideration of  36 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     26.13    46.26    73.45    78.29    92.56
          (Kelvin)            107.83   118.37   153.43   170.31   199.91
                              246.34   254.58   265.17   282.85   303.65
                              315.64   345.67   362.98   375.55   389.51
                              403.15   416.80   442.15   446.42   525.73
                              533.73   592.70   599.81   668.38   672.53
                              712.60   785.45   810.27   820.42   826.03
                              870.56   903.30   935.24  1001.34  1021.58
                             1115.64  1149.54  1226.70  1229.96  1336.02
                             1352.54  1404.28  1407.47  1424.62  1449.89
                             1454.09  1459.69  1588.33  1611.65  1648.38
                             1663.09  1681.32  1699.90  1731.43  1782.22
                             1795.09  1800.82  1820.24  1820.88  1852.56
                             1862.77  1948.35  1961.77  2002.08  2033.98
                             2042.33  2047.62  2059.21  2079.71  2106.05
                             2110.84  2135.64  2143.49  2180.33  2204.01
                             2208.31  2214.32  2224.12  2231.68  2232.88
                             2247.38  2252.83  2259.26  2457.23  2459.20
                             2555.82  2599.36  4478.18  4479.83  4485.02
                             4488.91  4493.51  4494.00  4536.53  4549.40
                             4569.18  4573.51  4579.86  4581.70  4591.47
                             4593.93  4597.69  4617.59  5180.68  5189.91
                             5278.71  5280.15  5575.80  5649.68
 
 Zero-point correction=                           0.349029 (Hartree/Particle)
 Thermal correction to Energy=                    0.371142
 Thermal correction to Enthalpy=                  0.372086
 Thermal correction to Gibbs Free Energy=         0.295837
 Sum of electronic and zero-point Energies=          -2904.747691
 Sum of electronic and thermal Energies=             -2904.725578
 Sum of electronic and thermal Enthalpies=           -2904.724634
 Sum of electronic and thermal Free Energies=        -2904.800883
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  232.895             79.698            160.480
 Electronic               0.000              0.000              1.377
 Translational            0.889              2.981             43.295
 Rotational               0.889              2.981             34.150
 Vibrational            231.118             73.737             81.657
 Vibration     1          0.593              1.986              6.826
 Vibration     2          0.594              1.983              5.692
 Vibration     3          0.595              1.977              4.776
 Vibration     4          0.596              1.976              4.650
 Vibration     5          0.597              1.971              4.320
 Vibration     6          0.599              1.966              4.019
 Vibration     7          0.600              1.961              3.836
 Vibration     8          0.606              1.944              3.329
 Vibration     9          0.609              1.934              3.127
 Vibration    10          0.615              1.914              2.818
 Vibration    11          0.626              1.878              2.422
 Vibration    12          0.628              1.871              2.360
 Vibration    13          0.631              1.861              2.284
 Vibration    14          0.636              1.845              2.165
 Vibration    15          0.643              1.824              2.035
 Vibration    16          0.647              1.812              1.964
 Vibration    17          0.657              1.779              1.801
 Vibration    18          0.664              1.759              1.715
 Vibration    19          0.669              1.744              1.655
 Vibration    20          0.674              1.727              1.592
 Vibration    21          0.680              1.710              1.532
 Vibration    22          0.686              1.693              1.476
 Vibration    23          0.697              1.660              1.377
 Vibration    24          0.699              1.654              1.361
 Vibration    25          0.739              1.543              1.099
 Vibration    26          0.743              1.532              1.076
 Vibration    27          0.776              1.444              0.920
 Vibration    28          0.780              1.434              0.903
 Vibration    29          0.822              1.329              0.753
 Vibration    30          0.825              1.322              0.745
 Vibration    31          0.851              1.260              0.670
 Vibration    32          0.901              1.149              0.553
 Vibration    33          0.919              1.111              0.518
 Vibration    34          0.926              1.096              0.504
 Vibration    35          0.930              1.087              0.496
 Vibration    36          0.964              1.021              0.441
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.841158-136       -136.075122       -313.324549
 Total V=0       0.292804D+25         24.466577         56.336375
 Vib (Bot)       0.272677-151       -151.564351       -348.989816
 Vib (Bot)    1  0.114068D+02          1.057164          2.434211
 Vib (Bot)    2  0.643795D+01          0.808748          1.862211
 Vib (Bot)    3  0.404924D+01          0.607373          1.398529
 Vib (Bot)    4  0.379737D+01          0.579483          1.334308
 Vib (Bot)    5  0.320823D+01          0.506266          1.165720
 Vib (Bot)    6  0.274990D+01          0.439317          1.011565
 Vib (Bot)    7  0.250237D+01          0.398352          0.917239
 Vib (Bot)    8  0.192200D+01          0.283752          0.653364
 Vib (Bot)    9  0.172706D+01          0.237307          0.546420
 Vib (Bot)   10  0.146388D+01          0.165506          0.381091
 Vib (Bot)   11  0.117656D+01          0.070614          0.162595
 Vib (Bot)   12  0.113632D+01          0.055501          0.127795
 Vib (Bot)   13  0.108817D+01          0.036695          0.084494
 Vib (Bot)   14  0.101557D+01          0.006709          0.015449
 Vib (Bot)   15  0.940717D+00         -0.026541         -0.061113
 Vib (Bot)   16  0.901870D+00         -0.044856         -0.103284
 Vib (Bot)   17  0.816059D+00         -0.088278         -0.203268
 Vib (Bot)   18  0.772784D+00         -0.111942         -0.257756
 Vib (Bot)   19  0.743759D+00         -0.128568         -0.296038
 Vib (Bot)   20  0.713606D+00         -0.146541         -0.337424
 Vib (Bot)   21  0.686070D+00         -0.163632         -0.376776
 Vib (Bot)   22  0.660231D+00         -0.180304         -0.415165
 Vib (Bot)   23  0.616268D+00         -0.210230         -0.484073
 Vib (Bot)   24  0.609335D+00         -0.215144         -0.495387
 Vib (Bot)   25  0.499797D+00         -0.301206         -0.693553
 Vib (Bot)   26  0.490455D+00         -0.309401         -0.712422
 Vib (Bot)   27  0.428851D+00         -0.367694         -0.846646
 Vib (Bot)   28  0.422192D+00         -0.374490         -0.862294
 Vib (Bot)   29  0.364754D+00         -0.437999         -1.008531
 Vib (Bot)   30  0.361636D+00         -0.441729         -1.017118
 Vib (Bot)   31  0.333223D+00         -0.477265         -1.098942
 Vib (Bot)   32  0.288593D+00         -0.539714         -1.242738
 Vib (Bot)   33  0.275129D+00         -0.560463         -1.290514
 Vib (Bot)   34  0.269848D+00         -0.568881         -1.309897
 Vib (Bot)   35  0.266980D+00         -0.573522         -1.320582
 Vib (Bot)   36  0.245492D+00         -0.609962         -1.404490
 Vib (V=0)       0.949179D+09          8.977348         20.671108
 Vib (V=0)    1  0.119178D+02          1.076195          2.478031
 Vib (V=0)    2  0.695734D+01          0.842443          1.939797
 Vib (V=0)    3  0.457999D+01          0.660865          1.521697
 Vib (V=0)    4  0.433014D+01          0.636502          1.465601
 Vib (V=0)    5  0.374696D+01          0.573679          1.320945
 Vib (V=0)    6  0.329499D+01          0.517854          1.192402
 Vib (V=0)    7  0.305184D+01          0.484561          1.115743
 Vib (V=0)    8  0.248597D+01          0.395495          0.910662
 Vib (V=0)    9  0.229798D+01          0.361346          0.832030
 Vib (V=0)   10  0.204692D+01          0.311100          0.716334
 Vib (V=0)   11  0.177839D+01          0.250028          0.575711
 Vib (V=0)   12  0.174146D+01          0.240914          0.554724
 Vib (V=0)   13  0.169754D+01          0.229820          0.529181
 Vib (V=0)   14  0.163198D+01          0.212715          0.489794
 Vib (V=0)   15  0.156534D+01          0.194608          0.448103
 Vib (V=0)   16  0.153120D+01          0.185031          0.426051
 Vib (V=0)   17  0.145705D+01          0.163476          0.376417
 Vib (V=0)   18  0.142043D+01          0.152420          0.350961
 Vib (V=0)   19  0.139620D+01          0.144948          0.333756
 Vib (V=0)   20  0.137134D+01          0.137145          0.315789
 Vib (V=0)   21  0.134894D+01          0.129991          0.299316
 Vib (V=0)   22  0.132819D+01          0.123262          0.283820
 Vib (V=0)   23  0.129359D+01          0.111797          0.257422
 Vib (V=0)   24  0.128822D+01          0.109990          0.253261
 Vib (V=0)   25  0.120696D+01          0.081694          0.188107
 Vib (V=0)   26  0.120039D+01          0.079322          0.182646
 Vib (V=0)   27  0.115872D+01          0.063979          0.147317
 Vib (V=0)   28  0.115441D+01          0.062358          0.143585
 Vib (V=0)   29  0.111891D+01          0.048794          0.112352
 Vib (V=0)   30  0.111707D+01          0.048082          0.110713
 Vib (V=0)   31  0.110086D+01          0.041734          0.096096
 Vib (V=0)   32  0.107731D+01          0.032340          0.074466
 Vib (V=0)   33  0.107070D+01          0.029667          0.068311
 Vib (V=0)   34  0.106817D+01          0.028641          0.065948
 Vib (V=0)   35  0.106681D+01          0.028089          0.064677
 Vib (V=0)   36  0.105702D+01          0.024081          0.055449
 Electronic      0.200000D+01          0.301030          0.693147
 Translational   0.237833D+09          8.376273         19.287081
 Rotational      0.648524D+07          6.811926         15.685039
 
                                                        Val_RS_Cis_Neu_CuCl_3
                                                             IR Spectrum
 
     3 3     33333333333333333333        1111111111111111111111111111111111111111111                                                 
     9 8     66662111111111111111        8777555555555544444444433322222222111111000999998877766665555444443333222222221111111       
     2 7     76000999887765222111        07007665543331986643211965986654308654201109774255971952077649661176109876541198773108765531
     7 5     09719631439623330742        76980622169525047451394244586528931966045180860953950608540365757215070011209174719872544128
 
     X X     XXXXXXXXXXXXXXXXXXXX        XXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXXX
     X X     X                           XXXX       X X         X     X   X X   X           X X X XX                                 
     X X                                 XX           X         X           X                 X                                      
     X X                                 XX                     X                                                                    
                                         XX                     X                                                                    
                                         XX                     X                                                                    
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
                                          X                                                                                          
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6          -0.000001058    0.000003940   -0.000000913
      2        6           0.000001216    0.000004747    0.000001241
      3        6           0.000001073    0.000005643    0.000000631
      4        1           0.000000398    0.000007275    0.000000391
      5        1           0.000002318    0.000006429    0.000002091
      6        1           0.000001005    0.000004787    0.000000891
      7        6           0.000001788    0.000003239    0.000001825
      8        1           0.000002533    0.000001944    0.000002458
      9        1           0.000001771    0.000001329    0.000001345
     10        1           0.000003425    0.000002861    0.000002836
     11        6          -0.000000982    0.000003092   -0.000001598
     12        8          -0.000001961    0.000000800   -0.000001392
     13        7          -0.000000607    0.000003652   -0.000000756
     14        1          -0.000002040    0.000004124   -0.000001496
     15        1           0.000000239    0.000003261    0.000000435
     16       29          -0.000001875    0.000001203   -0.000001037
     17        1           0.000000786   -0.000002904    0.000000844
     18        1          -0.000000777   -0.000006096   -0.000001138
     19        1          -0.000000179   -0.000007428    0.000000131
     20        6          -0.000000713   -0.000006143   -0.000000076
     21        6           0.000000238   -0.000003317    0.000000369
     22        1           0.000002100   -0.000005509    0.000001762
     23        6           0.000001553   -0.000005135    0.000000852
     24        1           0.000002337   -0.000001791    0.000002272
     25        8          -0.000001304   -0.000006211   -0.000000354
     26        6           0.000000004   -0.000003034   -0.000000904
     27        1           0.000001243   -0.000006089    0.000000576
     28        7           0.000000511   -0.000001627   -0.000000158
     29        6          -0.000001861   -0.000004346   -0.000001355
     30        8          -0.000000118   -0.000003101   -0.000001257
     31        1          -0.000001396   -0.000006339   -0.000002185
     32        1           0.000002928   -0.000004974    0.000002597
     33       17          -0.000004179    0.000000508   -0.000003506
     34        1           0.000001310    0.000005757    0.000001136
     35        1          -0.000001538    0.000005867   -0.000000883
     36        8          -0.000002296    0.000002775   -0.000001306
     37        1          -0.000001483    0.000004245   -0.000001281
     38        1          -0.000002961   -0.000002813   -0.000001831
     39        1          -0.000001302   -0.000000736   -0.000000786
     40        1          -0.000000143    0.000000114   -0.000000470
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007428 RMS     0.000002829
 Red2BG is reusing G-inverse.
 Leave Link  716 at Mon Aug  2 21:08:08 2021, MaxMem=  4294967296 cpu:         1.0
 (Enter /opt/aci/sw/gaussian/09-D.01_gcc-4.8.5-ldq/g09/l9999.exe)
 1\1\GINC-COMP-BC-0136\Freq\UBHandHLYP\6-311++G(d,p)\C10H22Cl1Cu1N2O4(1
 +,2)\ACF6\02-Aug-2021\0\\#P BHandHLYP/6-311++G(d,p) Int=(Grid=UltraFin
 e) CPHF=(Grid=Fine) SCRF=PCM Opt=(modredundant,CalcAll)\\Val_RS_Cis_Ne
 u_CuCl_3\\1,2\C,-2.976527,0.05262,-0.635687\C,-3.459914,1.522585,-0.57
 5027\C,-4.871926,1.656094,-0.013552\H,-5.567928,0.970075,-0.489008\H,-
 5.234452,2.661018,-0.198366\H,-4.903895,1.508183,1.062355\C,-2.48955,2
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 ,-0.857512,-2.003922\H,-1.564593,0.743205,-1.95565\Cu,-0.117916,-0.531
 009,-0.139922\H,3.694226,1.419301,-1.686103\H,5.423607,-0.176204,-0.93
 6887\H,5.371839,0.51549,0.680032\C,5.195755,0.720946,-0.368919\C,3.767
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 373353\H,3.091835,-0.612176,2.702301\H,4.116866,3.250218,-0.128381\Cl,
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 8\H,1.512879,-0.002453,-2.066243\\Version=ES64L-G09RevD.01\State=2-A\H
 F=-2905.0967199\S2=0.752529\S2-1=0.\S2A=0.750005\RMSD=4.911e-09\RMSF=2
 .829e-06\ZeroPoint=0.3490287\Thermal=0.3711418\Dipole=-1.5570784,4.807
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 \@


 THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES 
 BUT IN HAVING NEW EYES.
                                                    -- MARCEL PROUST
 Job cpu time:       1 days  9 hours 42 minutes 58.7 seconds.
 File lengths (MBytes):  RWF=   2877 Int=      0 D2E=      0 Chk=     45 Scr=      2
 Normal termination of Gaussian 09 at Mon Aug  2 21:08:08 2021.
